(2R)-2-amino-3-methyl-3-[(trifluoromethyl)sulfanyl]butanoic acid

• ChemBase ID: 281427
• Molecular Formular: C6H10F3NO2S
• Molecular Mass: 217.2093096
• Monoisotopic Mass: 217.03843423
• SMILES: [C@H](C(SC(F)(F)F)(C)C)(C(=O)O)N
• Canonical SMILES: N[C@@H](C(SC(F)(F)F)(C)C)C(=O)O
• InChI: InChI=1S/C6H10F3NO2S/c1-5(2,3(10)4(11)12)13-6(7,8)9/h3H,10H2,1-2H3,(H,11,12)/t3-/m1/s1
• InChIKey: JMBAJBDELOTTLU-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-methyl-3-[(trifluoromethyl)sulfanyl]butanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-methyl-3-[(trifluoromethyl)sulfanyl]butanoic acid
• Synonyms: (2R)-2-amino-3-methyl-3-[(trifluoromethyl)thio]butanoic acid

Database IDs

• MDL Number: MFCD11858220
• PubChem SID: 180666958
• PubChem CID: 15672959

CALCULATED PROPERTIES

• Acid pKa: 1.784762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41959992
• LogD (pH = 7.4): -0.42637616
• Log P: -0.4196899
• Molar Refractivity: 42.1026 cm^3
• Polarizability: 16.531557 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.245

Product Information

• Purity: 95%