N-Benzyloxycarbonyl-5-(3-acetamido-6-benzyloxypenyl)cysteine Methyl Ester

Base Information

• Chemical Name: N-Benzyloxycarbonyl-5-(3-acetamido-6-benzyloxypenyl)cysteine Methyl Ester
• CAS No.: 37398-28-0
• Molecular Formula: C27H28N2O6S
• Molecular Weight: 508.58602
• DSSTox Substance ID: DTXSID90390765
• Mol file: 37398-28-0.mol

Synonyms:37398-28-0;N-Benzyloxycarbonyl-5-(3-acetamido-6-benzyloxypenyl)cysteine Methyl Ester;methyl 3-(5-acetamido-2-phenylmethoxyphenyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoate;DTXSID90390765;PTKFYPRDXJFAKO-UHFFFAOYSA-N;AKOS030255693;FT-0662864

Chemical Property of N-Benzyloxycarbonyl-5-(3-acetamido-6-benzyloxypenyl)cysteine Methyl Ester

Chemical Property:

• Vapor Pressure: 3.26E-21mmHg at 25°C
• Boiling Point: 730.8°C at 760 mmHg
• Flash Point: 395.8°C
• PSA: 135.24000
• Density: 1.29g/cm³
• LogP: 5.63800
• Storage Temp.: Refrigerator
• Solubility.: Methanol (warmed)
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 508.16680779
• Heavy Atom Count: 36
• Complexity: 696

Purity/Quality:

95% ^*data from raw suppliers

N-Benzyloxycarbonyl-5-(3-acetamido-6-benzyloxypenyl)cysteineMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC(=C(C=C1)OCC2=CC=CC=C2)SCC(C(=O)OC)NC(=O)OCC3=CC=CC=C3

Technology Process of N-Benzyloxycarbonyl-5-(3-acetamido-6-benzyloxypenyl)cysteine Methyl Ester

There total 1 articles about N-Benzyloxycarbonyl-5-(3-acetamido-6-benzyloxypenyl)cysteine Methyl Ester 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:

Nα-(Carbobenzyloxy)-β-chloroalanine methyl ester (56618-03-2) + Bis(2-benzyloxy-5-nitrophenyl)disulfid (37398-25-7) + acetic acid (64-19-7,77671-22-8) → 3-(5-Acetylamino-2-benzyloxy-phenylsulfanyl)-2-benzyloxycarbonylamino-propionic acid methyl ester (37398-28-0)

Guidance literature:

Multistep reaction; (i) Fe, (ii) /BRN= 1884824/, NaOMe, MeOH;

DOI:10.1139/v72-326

Reference yield:

3-(5-Acetylamino-2-benzyloxy-phenylsulfanyl)-2-benzyloxycarbonylamino-propionic acid methyl ester (37398-28-0) → 3-(S)-Cysteinylacetaminophen (37398-30-4,53446-10-9)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH

2: BF₃-Et₂O, CF₃CO₂H

With sodium hydroxide; boron trifluoride diethyl etherate; trifluoroacetic acid;

DOI:10.1139/v72-326

Reference yield:

3-(5-Acetylamino-2-benzyloxy-phenylsulfanyl)-2-benzyloxycarbonylamino-propionic acid methyl ester (37398-28-0) → 3-(5-Acetylamino-2-benzyloxy-phenylsulfanyl)-2-benzyloxycarbonylamino-propionic acid (37398-29-1)

Guidance literature:

With sodium hydroxide;

DOI:10.1139/v72-326

upstream raw materials:

N^α-(Carbobenzyloxy)-β-chloroalanine methyl ester

Bis(2-benzyloxy-5-nitrophenyl)disulfid

acetic acid

Downstream raw materials:

3-(5-Acetylamino-2-benzyloxy-phenylsulfanyl)-2-benzyloxycarbonylamino-propionic acid

3-(S)-Cysteinylacetaminophen

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