N-Acetyl-S-[N-(2-phenylethyl)thiocarbamoyl]-L-cysteine

Base Information

• Chemical Name: N-Acetyl-S-[N-(2-phenylethyl)thiocarbamoyl]-L-cysteine
• CAS No.: 131918-97-3
• Molecular Formula: C₁₄H₁₈N₂O₃S₂
• Molecular Weight: 326.441
• DSSTox Substance ID: DTXSID70927391
• Nikkaji Number: J1.703.852D
• Wikidata: Q82902013
• ChEMBL ID: CHEMBL3752846
• Mol file: 131918-97-3.mol

Synonyms:131918-97-3;N-Acetyl-S-[N-(2-phenylethyl)thiocarbamoyl]-L-cysteine;CCRIS 8111;CHEMBL3752846;(2R)-2-acetamido-3-(2-phenylethylcarbamothioylsulfanyl)propanoic acid;Phenethyl isothiocyanate N-acetyl-L-cysteine conjugate;L-Cysteine, N-acetyl-S-[[(2-phenylethyl)amino]thioxomethyl]-;SCHEMBL16036545;DTXSID70927391;BPWJNEDSCLPNGK-LBPRGKRZSA-N;2-Acetylamino-3-phenethylthiocarbamoylsulfanyl-propionic Acid;BDBM50138816;AKOS025294301;S-(Phenethylthiocarbamoyl)-N-acetyl-L-cysteine;J-006085;N-ACETYL-S-(N'-PHENETHYLTHIOCARBAMOYL)-L-CYSTEINE;(R)-2-acetamido-3-(phenethylcarbamothioylthio)propanoic acid;N-(1-Hydroxyethylidene)-S-{[(2-phenylethyl)imino](sulfanyl)methyl}cysteine

Chemical Property of N-Acetyl-S-[N-(2-phenylethyl)thiocarbamoyl]-L-cysteine

Chemical Property:

• Melting Point: 55-58°C
• Refractive Index: 1.618
• PSA: 135.82000
• Density: 1.306 g/cm³
• LogP: 2.20790
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform, DMSO, Methanol (Sparingly)
• XLogP3: 2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 326.07588479
• Heavy Atom Count: 21
• Complexity: 371

Purity/Quality:

98%min ^*data from raw suppliers

N-Acetyl-S-[N-(2-phenylethyl)thiocarbamoyl]-L-cysteine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(CSC(=S)NCCC1=CC=CC=C1)C(=O)O
• Isomeric SMILES: CC(=O)N[C@@H](CSC(=S)NCCC1=CC=CC=C1)C(=O)O
• Uses: An enzyme inhibitor of human liver microsome

Technology Process of N-Acetyl-S-[N-(2-phenylethyl)thiocarbamoyl]-L-cysteine

There total 1 articles about N-Acetyl-S-[N-(2-phenylethyl)thiocarbamoyl]-L-cysteine 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: 78.0%

N-acetylcystein (616-91-1,7696-05-1) + Phenethyl isothiocyanate (2257-09-2) → N-acetyl-S-[N-(2-phenylethyl)thiocarbamoyl]-L-cysteine (131918-97-3)

Guidance literature:

With sodium hydrogencarbonate; In water; isopropyl alcohol; at 20 ℃;

DOI:10.1016/j.bmcl.2015.11.045

upstream raw materials:

N-acetylcystein

Phenethyl isothiocyanate

Refernces

• 1、 Grzywa, Renata,Winiarski, ?ukasz,Psurski, Mateusz,Rudnicka, Agata,Wietrzyk, Joanna,Gajda, Tadeusz,Oleksyszyn, Józef. "Synthesis and biological activity of diisothiocyanate-derived mercapturic acids". supporting information. p. 667 - 671. Retrieved 2016/01/09.