Carbamic acid, (2-hydroxy-5-((3-methyl-1-(((phenylmethyl)amino)carbonyl)butyl)amino)-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R,2R,4S,5(R)))-

Base Information

Chemical Name:Carbamic acid, (2-hydroxy-5-((3-methyl-1-(((phenylmethyl)amino)carbonyl)butyl)amino)-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*)))-
CAS No.:98818-68-9
Molecular Formula:C₃₇H₄₉N₃O₅
Molecular Weight:615.813
Hs Code.:
DSSTox Substance ID:DTXSID50243829
Nikkaji Number:J380.520D
Wikidata:Q83128004
ChEMBL ID:CHEMBL97824

Carbamic acid, (2-hydroxy-5-((3-methyl-1-(((phenylmethyl)amino)carbonyl)butyl)amino)-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*)))-

Synonyms:98818-68-9;Boc-Phe(CHOH(CH2)3PhCO)Leu-NHBz;Carbamic acid, (2-hydroxy-5-((3-methyl-1-(((phenylmethyl)amino)carbonyl)butyl)amino)-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*)))-;CHEMBL97824;BDBM1267;DTXSID50243829;(2S)-N-Benzyl-2-[[(2R,4S,5S)-2-benzyl-5-[(tert-butyloxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl]amino]-4-methylvaleramide;N'-(Benzyl)-N-[5(S)-[(tert-butoxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2(R)-(phenylmethyl)hexanoyl]leucine amide;tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-5-[[(1S)-1-(benzylcarbamoyl)-3-methyl-butyl]amino]-2-hydroxy-5-oxo-pentyl]carbamate;tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-(benzylcarbamoyl)-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate

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Chemical Property of Carbamic acid, (2-hydroxy-5-((3-methyl-1-(((phenylmethyl)amino)carbonyl)butyl)amino)-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*)))-

Chemical Property:

Vapor Pressure:3.43E-30mmHg at 25°C
Boiling Point:843°C at 760 mmHg
PKA:12.09±0.46(Predicted)
Flash Point:463.7°C
PSA：116.76000
Density:1.123g/cm³
LogP:6.75230
XLogP3:6.5
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:17
Exact Mass:615.36722167
Heavy Atom Count:45
Complexity:885

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)CC(C(=O)NCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
Isomeric SMILES:CC(C)C[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

Technology Process of Carbamic acid, (2-hydroxy-5-((3-methyl-1-(((phenylmethyl)amino)carbonyl)butyl)amino)-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*)))-

There total 9 articles about Carbamic acid, (2-hydroxy-5-((3-methyl-1-(((phenylmethyl)amino)carbonyl)butyl)amino)-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*)))- 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:

: 98818-75-8
[(1S,2S,4R)-1-Benzyl-4-((S)-1-benzylcarbamoyl-3-methyl-butylcarbamoyl)-2-(tert-butyl-dimethyl-silanyloxy)-5-phenyl-pentyl]-carbamic acid tert-butyl ester

: 98818-68-9
[(1S,2S,4R)-1-Benzyl-4-((S)-1-benzylcarbamoyl-3-methyl-butylcarbamoyl)-2-hydroxy-5-phenyl-pentyl]-carbamic acid tert-butyl ester

Guidance literature:: With tetrabutyl ammonium fluoride; In tetrahydrofuran; for 20h; Yield given; Ambient temperature;
DOI:10.1021/jm00113a025

Reference yield:

: 80152-39-2
(S)-2-amino-N-benzyl-4-methylpentanamide

: 98818-68-9
[(1S,2S,4R)-1-Benzyl-4-((S)-1-benzylcarbamoyl-3-methyl-butylcarbamoyl)-2-hydroxy-5-phenyl-pentyl]-carbamic acid tert-butyl ester

Guidance literature:: Multi-step reaction with 2 steps

1: 1-hydroxybenzotriazole (HOBT), 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride (EDC), triethylamine / dimethylformamide / 20 h / Ambient temperature

2: tetrabutylammonium fluoride (TBAF) / tetrahydrofuran / 20 h / Ambient temperature

With tetrabutyl ammonium fluoride; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In tetrahydrofuran; N,N-dimethyl-formamide;
DOI:10.1021/jm00113a025

Reference yield:

: 3392-09-4
Boc-Leu-ONSu

: 98818-68-9
[(1S,2S,4R)-1-Benzyl-4-((S)-1-benzylcarbamoyl-3-methyl-butylcarbamoyl)-2-hydroxy-5-phenyl-pentyl]-carbamic acid tert-butyl ester

Guidance literature:: Multi-step reaction with 4 steps

1: triethylamine / 1,2-dimethoxy-ethane / 18 h / Ambient temperature

2: HCl (gas) / ethyl acetate / 0.33 h / -25 °C

3: 1-hydroxybenzotriazole (HOBT), 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride (EDC), triethylamine / dimethylformamide / 20 h / Ambient temperature

4: tetrabutylammonium fluoride (TBAF) / tetrahydrofuran / 20 h / Ambient temperature

With hydrogenchloride; tetrabutyl ammonium fluoride; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In tetrahydrofuran; 1,2-dimethoxyethane; ethyl acetate; N,N-dimethyl-formamide;
DOI:10.1021/jm00113a025