Boc-(S)-3-Amino-3-(3-thienyl)-propionic acid

Base Information

• Chemical Name: Boc-(S)-3-Amino-3-(3-thienyl)-propionic acid
• CAS No.: 500770-67-2
• Molecular Formula: C₁₂H₁₇NO₄S
• Molecular Weight: 271.337
• Hs Code.: 2934999090
• ChEMBL ID: CHEMBL4889654
• Mol file: 500770-67-2.mol

Synonyms:500770-67-2;Boc-(S)-3-Amino-3-(3-thienyl)-propionic acid;(S)-3-((tert-Butoxycarbonyl)amino)-3-(thiophen-3-yl)propanoic acid;(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid;Boc-(S)-3-amino-3-(3-thienyl)propionic acid;CHEMBL4889654;TQR0338;MFCD03427913;AKOS017406512;AT33640;PS-12501;CS-0273148;boc-(s)-3-amino-3-(3-thienyl)propanoic acid;EN300-1164341;(S)-3-((tert-Butoxycarbonyl)amino)-3-(thiophen-3-yl)propanoicacid

Chemical Property of Boc-(S)-3-Amino-3-(3-thienyl)-propionic acid

Chemical Property:

• Vapor Pressure: 1.62E-08mmHg at 25°C
• Refractive Index: 1.543
• Boiling Point: 440°C at 760 mmHg
• Flash Point: 219.9°C
• PSA: 103.87000
• Density: 1.241g/cm³
• LogP: 3.17950
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 271.08782920
• Heavy Atom Count: 18
• Complexity: 314

Purity/Quality:

98%min ^*data from raw suppliers

Boc-(S)-3-amino-3-(3-thienyl)propionicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CSC=C1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CSC=C1

Technology Process of Boc-(S)-3-Amino-3-(3-thienyl)-propionic acid

There total 4 articles about Boc-(S)-3-Amino-3-(3-thienyl)-propionic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

tert-butyl 2-cyano-1-(thiophen-3-yl)ethylcarbamate (1206786-20-0) → 3-(tert-butoxycarbonylamino)-3-(thiophen-3-yl)propanoic acid (284492-23-5,500770-67-2)

Guidance literature:

tert-butyl 2-cyano-1-(thiophen-3-yl)ethylcarbamate; With water; sodium hydroxide; In ethanol; at 90 ℃; for 4h;

With hydrogenchloride; In ethanol; water;

Reference yield:

tert-butyl 2-hydroxy-1-(thiophen-3-yl)ethylcarbamate (1206786-18-6) → 3-(tert-butoxycarbonylamino)-3-(thiophen-3-yl)propanoic acid (284492-23-5,500770-67-2)

Guidance literature:

Multi-step reaction with 3 steps

1: triethylamine; dmap / dichloromethane / 3 h / 20 °C

2: dimethyl sulfoxide / 2 h / 90 °C

3: sodium hydroxide; water / ethanol / 4 h / 90 °C

With dmap; water; triethylamine; sodium hydroxide; In ethanol; dichloromethane; dimethyl sulfoxide;

Reference yield:

2-(tert-butoxycarbonylamino)-2-(thiophen-3-yl)ethyl 4-methylbenzenesulfonate (1206786-19-7) → 3-(tert-butoxycarbonylamino)-3-(thiophen-3-yl)propanoic acid (284492-23-5,500770-67-2)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethyl sulfoxide / 2 h / 90 °C

2: sodium hydroxide; water / ethanol / 4 h / 90 °C

With water; sodium hydroxide; In ethanol; dimethyl sulfoxide;

upstream raw materials:

tert-butyl 2-cyano-1-(thiophen-3-yl)ethylcarbamate

tert-butyl 2-hydroxy-1-(thiophen-3-yl)ethylcarbamate

2-(tert-butoxycarbonylamino)-2-(thiophen-3-yl)ethyl 4-methylbenzenesulfonate

Refernces

• 1、 -. "BETA- AND GAMMA-AMINO-ISOQUINOLINE AMIDE COMPOUNDS AND SUBSTITUTED BENZAMIDE COMPOUNDS". Page/Page column 12. . Retrieved 2010/02/17.