(2S)-2-amino-4-[(trifluoromethyl)sulfanyl]butanoic acid

• ChemBase ID: 3446
• Molecular Formular: C5H8F3NO2S
• Molecular Mass: 203.1827296
• Monoisotopic Mass: 203.02278416
• SMILES: N[C@@H](CCSC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CCSC(F)(F)F)N
• InChI: InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1
• InChIKey: YLJLTSVBCXYTQK-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[(trifluoromethyl)sulfanyl]butanoic acid
• IUPAC Traditional name: @trifluoromethionine
• Synonyms: Trifluoromethionine

Database IDs

• PubChem SID: 46507751; 160966885
• PubChem CID: 165196

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5931906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8493528
• LogD (pH = 7.4): -0.8525013
• Log P: -0.8494106
• Molar Refractivity: 37.8126 cm^3
• Polarizability: 14.762212 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.93
• LOG S: -1.2
• Solubility (Water): 1.28e+01 g/l

DETAILS

DrugBank - DB03799

Drug information: experimental