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

• ChemBase ID: 3459
• Molecular Formular: C5H9F2NO2S
• Molecular Mass: 185.1922664
• Monoisotopic Mass: 185.03220597
• SMILES: N[C@@H](CCSC(F)F)C(=O)O
• Canonical SMILES: FC(SCC[C@@H](C(=O)O)N)F
• InChI: InChI=1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1
• InChIKey: YHBNXKYHZMAFED-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[(difluoromethyl)sulfanyl]butanoic acid
• IUPAC Traditional name: @difluoromethionine
• Synonyms: Difluoromethionine

Database IDs

• PubChem SID: 160966898; 46506881
• PubChem CID: 447827

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9532957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1302476
• LogD (pH = 7.4): -1.1333388
• Log P: -1.130266
• Molar Refractivity: 37.7638 cm^3
• Polarizability: 14.794608 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.05
• LOG S: -0.93
• Solubility (Water): 2.16e+01 g/l

DETAILS

DrugBank - DB03816

Drug information: experimental