(S)-Methyl 4-(methylthio)-2-(4-(trifluoromethyl)benzamido)butanoate

Base Information

• Chemical Name: (S)-Methyl 4-(methylthio)-2-(4-(trifluoromethyl)benzamido)butanoate
• CAS No.: 175202-25-2
• Molecular Formula: C₁₄H₁₆F₃NO₃S
• Molecular Weight: 335.347
• Hs Code.: 2930909090
• European Community (EC) Number: 671-958-0
• DSSTox Substance ID: DTXSID10427406
• Wikidata: Q76393772
• Mol file: 175202-25-2.mol

Synonyms:175202-25-2;(S)-Methyl 4-(methylthio)-2-(4-(trifluoromethyl)benzamido)butanoate;methyl (2S)-4-methylsulfanyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoate;N-[4-(Trifluoromethyl)benzoyl]-l-methionine methylester;N-[4-(Trifluoromethyl)benzoyl]-l-methionine methyl ester;DTXSID10427406;JNLLBMUHOJPZON-NSHDSACASA-N;MFCD00085178;AKOS015850905;AKOS015888793;A811834;Methyl N-[4-(trifluoromethyl)benzoyl]-L-methioninate;L-Methionine,N-[4-(trifluoromethyl)benzoyl]-,methyl ester;(S)-Methyl4-(methylthio)-2-(4-(trifluoromethyl)benzamido)butanoate;(2S)-4-(methylthio)-2-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid methyl ester

Chemical Property of (S)-Methyl 4-(methylthio)-2-(4-(trifluoromethyl)benzamido)butanoate

Chemical Property:

• Vapor Pressure: 9.67E-09mmHg at 25°C
• Melting Point: 94oC
• Boiling Point: 462.7ºC at 760 mmHg
• PKA: 12.12±0.46(Predicted)
• Flash Point: 233.6ºC
• PSA: 80.70000
• Density: 1.271g/cm3
• LogP: 3.12080
• Sensitive.: Stench
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 335.08029903
• Heavy Atom Count: 22
• Complexity: 382

Purity/Quality:

97% ^*data from raw suppliers

N-[4-(Trifluoromethyl)benzoyl]-l-methioninemethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CCSC)NC(=O)C1=CC=C(C=C1)C(F)(F)F
• Isomeric SMILES: COC(=O)[C@H](CCSC)NC(=O)C1=CC=C(C=C1)C(F)(F)F

Technology Process of (S)-Methyl 4-(methylthio)-2-(4-(trifluoromethyl)benzamido)butanoate

There total 2 articles about (S)-Methyl 4-(methylthio)-2-(4-(trifluoromethyl)benzamido)butanoate 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: 86.0%

p-trifluoromethylphenyl bromide (402-43-7) + diethyl 4-{[(2S)-1-methoxy-4-(methylthio)-1-oxobutan-2-yl]carbamoyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate → N-[(4-trifluoromethyl)benzoyl]-L-methionine methyl ester (175202-25-2)

Guidance literature:

With (1,2-dimethoxyethane)dichloronickel(II); 4,4'-Dimethoxy-2,2'-bipyridin; (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; sodium carbonate; In tetrahydrofuran; at 20 ℃; for 16h; Schlenk technique; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1002/anie.202000224

Reference yield:

4-trifluoromethyl-phenyl acetyl chloride (329-15-7) + (S)-methyl 2-amino-4-(methylthio)butanoate hydrochloride (2491-18-1) → N-[(4-trifluoromethyl)benzoyl]-L-methionine methyl ester (175202-25-2)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 13h; Inert atmosphere;

DOI:10.1021/jacs.6b12349

Reference yield:

N-[(4-trifluoromethyl)benzoyl]-L-methionine methyl ester (175202-25-2) → 2-(4-trifluoromethylphenyl)-4-(2-methylthio)ethyloxazolone

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / water; methanol / 1 h / Inert atmosphere

2: dicyclohexyl-carbodiimide / dichloromethane / 1 h / 0 °C / Inert atmosphere

With dicyclohexyl-carbodiimide; sodium hydroxide; In methanol; dichloromethane; water;

DOI:10.1021/jacs.6b12349

upstream raw materials:

4-trifluoromethyl-phenyl acetyl chloride

(S)-methyl 2-amino-4-(methylthio)butanoate hydrochloride

p-trifluoromethylphenyl bromide

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