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

• ChemBase ID: 281426
• Molecular Formular: C4H6F3NO2S
• Molecular Mass: 189.1561496
• Monoisotopic Mass: 189.0071341
• SMILES: C(SC[C@@H](C(=O)O)N)(F)(F)F
• Canonical SMILES: N[C@H](C(=O)O)CSC(F)(F)F
• InChI: InChI=1S/C4H6F3NO2S/c5-4(6,7)11-1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1
• InChIKey: KQKODVYODWEMMF-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858219
• PubChem SID: 180666957
• PubChem CID: 2334758

CALCULATED PROPERTIES

• Acid pKa: 1.4037055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0652109
• LogD (pH = 7.4): -1.0750078
• Log P: -1.0651867
• Molar Refractivity: 33.1012 cm^3
• Polarizability: 13.008992 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.863

Product Information

• Purity: 95%