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Methyl (3S)-3-Boc-amino-3-phenylpropionate, with the CAS number 190189-97-0, is a white solid compound that is primarily utilized in the field of organic synthesis. It is a derivative of amino acids, featuring a unique structure that includes a Boc-protected amino group and a phenyl group attached to a propionate backbone. Methyl (3S)-3-Boc-amino-3-phenylpropionate is known for its stability and reactivity, making it a valuable building block in the synthesis of various organic molecules.

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  • 190189-97-0 Structure
  • Basic information

    1. Product Name: Methyl (3S)-3-Boc-amino-3-phenylpropionate
    2. Synonyms: Methyl (3S)-3-Boc-amino-3-phenylpropionate;Methyl (3S)-3-[(tert-butoxycarbonyl)amino]-3-phenylpropionate;(S)-METHYL 3-((TERT-BUTOXYCARBONYL)AMINO)-3-PHENYLPROPANOATE
    3. CAS NO:190189-97-0
    4. Molecular Formula: C15H21NO4
    5. Molecular Weight: 279.33154
    6. EINECS: N/A
    7. Product Categories: Amines;Aromatics;Chiral Reagents;Intermediates
    8. Mol File: 190189-97-0.mol
  • Chemical Properties

    1. Melting Point: 95-96℃
    2. Boiling Point: 398.7°C at 760 mmHg
    3. Flash Point: 195°C
    4. Appearance: /
    5. Density: 1.098g/cm3
    6. Vapor Pressure: 1.44E-06mmHg at 25°C
    7. Refractive Index: 1.504
    8. Storage Temp.: N/A
    9. Solubility: Chloroform, Dichloromethane, Ethyl Acetate, Methanol
    10. CAS DataBase Reference: Methyl (3S)-3-Boc-amino-3-phenylpropionate(CAS DataBase Reference)
    11. NIST Chemistry Reference: Methyl (3S)-3-Boc-amino-3-phenylpropionate(190189-97-0)
    12. EPA Substance Registry System: Methyl (3S)-3-Boc-amino-3-phenylpropionate(190189-97-0)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 190189-97-0(Hazardous Substances Data)

190189-97-0 Usage

Uses

Used in Organic Synthesis:
Methyl (3S)-3-Boc-amino-3-phenylpropionate is used as a synthetic building block for the creation of complex organic molecules. Its unique structure allows for a wide range of applications in the synthesis of pharmaceuticals, agrochemicals, and other specialty chemicals. The Boc-protected amino group provides a versatile handle for further functionalization, while the phenyl group can be used to introduce aromaticity and improve the compound's solubility in organic solvents.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, Methyl (3S)-3-Boc-amino-3-phenylpropionate is used as an intermediate in the synthesis of various drug candidates. Its ability to be easily modified and incorporated into larger molecular frameworks makes it a valuable tool for medicinal chemists working on the development of new therapeutic agents. The compound's stability and reactivity also contribute to its utility in the synthesis of complex drug molecules.
Used in Agrochemical Industry:
Methyl (3S)-3-Boc-amino-3-phenylpropionate is also employed in the agrochemical industry for the synthesis of novel compounds with potential applications as pesticides, herbicides, or plant growth regulators. The compound's structural diversity and synthetic versatility make it an attractive starting material for the development of new agrochemical products.

Check Digit Verification of cas no

The CAS Registry Mumber 190189-97-0 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,9,0,1,8 and 9 respectively; the second part has 2 digits, 9 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 190189-97:
(8*1)+(7*9)+(6*0)+(5*1)+(4*8)+(3*9)+(2*9)+(1*7)=160
160 % 10 = 0
So 190189-97-0 is a valid CAS Registry Number.
InChI:InChI=1/C15H21NO4/c1-15(2,3)20-14(18)16-12(10-13(17)19-4)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)/t12-/m0/s1

190189-97-0SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

1.2 Other means of identification

Product number -
Other names methyl (3S)-3-[(tert-butoxycarbonyl)amino]-3-phenylpropionate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:190189-97-0 SDS

190189-97-0Relevant articles and documents

New amino acid clubbed Schiff bases inhibit carbonic anhydrase II, α-glucosidase, and urease enzymes: in silico and in vitro

Al-Harrasi, Ahmed,Al-Yahyaei, Balqees Essa Mohammad,Csuk, Rene,Halim, Sobia Ahsan,Khan, Ajmal,Khan, Majid,Khiat, Mohammed,Muhammed, Niaz,Rafiq, Kashif,Shah, Zarbad,Ur Rehman, Najeeb

, p. 712 - 728 (2021)

Combating pathological conditions related to hyperactivity of enzymes remains a formidable challenge for health. Small molecules therapy constitutes one of the means to circumvent the medical disorders resulting from enzyme hyperactivity. In this regard, we have synthesized structurally diverse amino acid hybrid Schiff bases (5a–5l and 10a–10k) and evaluated them for carbonic anhydrase II, α-glucosidase, and urease inhibitory potential. These new chemical scaffolds showed variable efficacies against the selected enzymes. The results indicated that compounds 5b (11.8 ± 1.33 μM), 10i (83.3 ± 1.13 μM), and 10f (88.2 ± 2.27 μM) are the most active scaffolds against carbonic anhydrase II, α-glucosidase, and urease, respectively. A structure–activity relationship revealed the most structural features contributing to the overall activities. Molecular docking suggested that these compounds possess excellent binding interactions with the active site residues of the targets by interacting through hydrogen bonding, π–π, and π–cation interactions.

Progress toward the assembly of the bicyclic theonellamide skeleton

Batton, Chyree S.,Mukherjee, Jyoti P.,Roy, Joyeeta,Taylor, Carol M.,Wong, Douglas,Yadav, Saroj

, (2020/04/01)

An orthogonally protected τ-histidinoalanine residue was synthesized via regioselective alkylation of optically pure Boc-L-His-OTCE (TCE = trichloroethyl) with a sulfamidate electrophile derived from Fmoc-D-Ser-OBn. The goal was the synthesis of a non-natural theonellamide, invoking readily accessible variants of the other 10 amino acids. Peptide fragments corresponding to the east and west rings of “theonellamide X″ were synthesized in solution. Each ring was formed independently, providing insights into protecting group limitations, side reactions, and the optimal order of events to approach the formation of the bicyclic system. Ultimately, an undecapeptide was prepared, with the eastern ring formed. The twelfth amino acid, an L-α-aminoadipic acid building block, was prepared and preliminary investigations into its attachment to the undecapeptide are reported.

Asymmetric Mannich Reaction and Construction of Axially Chiral Sulfone-Containing Styrenes in One Pot from α-Amido Sulfones Based on the Waste-Reuse Strategy

Li, Dongmei,Tan, Yu,Peng, Lei,Li, Shan,Zhang, Nan,Liu, Yidong,Yan, Hailong

supporting information, p. 4959 - 4963 (2018/08/24)

A simultaneous asymmetric Mannich reaction and the construction of axially chiral sulfone-containing styrenes in one pot from α-amido sulfones based on the waste-reuse strategy was demonstrated. A series of chiral β-amino diesters and axially chiral sulfone-containing styrenes with various functional groups were synthesized in good to excellent yields and enantioselectivities under mild conditions. In addition, this protocol has been successfully applied to synthesize the anti-HIV drug Maraviroc and chiral trichloro derivatives.

NOVEL COMPOUNDS

-

Page/Page column 38, (2018/04/12)

The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein n, X1, X2, R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12and R13 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

Disulfonimide-catalyzed asymmetric synthesis of β3-amino esters directly from N-Boc-amino sulfones

Wang, Qinggang,Leutzsch, Markus,Van Gemmeren, Manuel,List, Benjamin

, p. 15334 - 15337 (2013/11/06)

An asymmetric Mannich reaction of silyl ketene acetals with N-Boc-amino sulfones has been developed. A chiral disulfonimide efficiently catalyzes both the in situ generation of the corresponding N-Boc imines and the asymmetric Mannich reaction with excellent yields and enantioselectivities. Kinetic studies confirm a proposed stepwise mechanism.

Access to 2,6-disubstituted piperidines: Control of the diastereoselectivity, scope, and limitations. applications to the stereoselective synthesis of (-)-solenopsine A and alkaloid (+)-241D

Abrunhosa-Thomas, Isabelle,Plas, Aurelie,Vogrig, Alexandre,Kandepedu, Nishanth,Chalard, Pierre,Troin, Yves

, p. 2511 - 2526 (2013/04/24)

Scope and limitations in the diastereoselective preparation of 2,6-cis or 2,6-trans disubstituted piperidines are described, through intramolecular reaction of chiral β′-carbamate-α,β-unsaturated ketone. This methodology has been applied to the total synthesis of a few well chosen examples, such as (-)-solenopsine A and alkaloid (+)-241D.

Efficient synthesis of β'-amino-α, β-unsaturated ketones

Abrunhosa-Thomas, Isabelle,Plas, Aurelie,Kandepedu, Nishanth,Chalard, Pierre,Troin, Yves

, p. 486 - 495 (2013/04/23)

A general and simple procedure to access chiral β'-amino-α, β-enones, in seven steps, from an α,β unsaturated ester has been described. The use of a Horner-Wadsworth-Emmons reaction as a key step for generating the β'-amino-α,β-enones, permits access to a range of substrates under mild conditions and in moderate to high yield.

PREPARATION AND UTILITY OF CCR5 INHIBITORS

-

Page/Page column 39, (2008/12/06)

Disclosed herein are substituted 8-azabicyclo[3.2.1]octane-based anti-infective agents of Formula I, processes of preparation thereof, pharmaceutical compositions thereof, and methods of use thereof.

Discovery of a novel CCR5 antagonist lead compound through fragment assembly

Liu, Yanqing,Zhou, Enkun,Yu, Kunqian,Zhu, Jin,Zhang, Yu,Xie, Xin,Li, Jian,Jiang, Hualiang

experimental part, p. 2426 - 2441 (2009/04/11)

CCR5, as the major co-receptor for HIV-1 entry, is an attractive novel target for the pharmaceutical industry in the HIV-1 therapeutic area. In this study, based on the structures of maraviroc and 1,4-bis(4-(7-chloroquinolin-4- yl)piperazin-1-yl)butane-1,4-dione (1), which was identified using structure-based virtual screening in conjunction with a calcium mobilization assay, a series of novel small molecule CCR5 antagonists have been designed and synthesized through fragment assembly. Preliminary SARs were obtained, which are in good agreement with the molecular binding model and should prove helpful for future antagonist design. The novel scaffold presented here might also be useful in the development of maraviroc-derived second generation CCR5 antagonists.

Enantioselective synthesis of (S)-dapoxetine

Siddiqui, Shafi A.,Srinivasan, Kumar V.

, p. 2099 - 2103 (2008/02/11)

An efficient enantioselective synthesis leading directly to (+)-(S)-dapoxetine has been described for the first time using a Sharpless asymmetric dihydroxylation, Barton-McCombie deoxygention, and Mitsunobu reaction as the key steps.

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