methyl (2S)-4-(methylsulfanyl)-2-{[4-(trifluoromethyl)phenyl]formamido}butanoate

• ChemBase ID: 8234
• Molecular Formular: C14H16F3NO3S
• Molecular Mass: 335.3419496
• Monoisotopic Mass: 335.08029904
• SMILES: N([C@H](C(=O)OC)CCSC)C(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)CCSC
• InChI: InChI=1S/C14H16F3NO3S/c1-21-13(20)11(7-8-22-2)18-12(19)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1
• InChIKey: JNLLBMUHOJPZON-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[4-(trifluoromethyl)phenyl]formamido}butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-{[4-(trifluoromethyl)phenyl]formamido}butanoate
• Synonyms: N-[4-(Trifluoromethyl)benzoyl]-L-methionine methyl ester; N-[4-(Trifluoromethyl)benzoyl]-L-methionine, methyl ester 97%

Database IDs

• CAS Number: 175202-25-2
• MDL Number: MFCD00085178
• PubChem SID: 160971541
• PubChem CID: 7021838

CALCULATED PROPERTIES

• Acid pKa: 14.7720175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7694805
• LogD (pH = 7.4): 2.7694807
• Log P: 2.7694807
• Molar Refractivity: 78.4431 cm^3
• Polarizability: 29.258963 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false