(2R)-2-amino-4-(3,4-difluorophenyl)butanoic acid

• ChemBase ID: 809611
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: C(=O)([C@@H](CCc1cc(c(cc1)F)F)N)O
• Canonical SMILES: OC(=O)[C@@H](CCc1ccc(c(c1)F)F)N
• InChI: InChI=1S/C10H11F2NO2/c11-7-3-1-6(5-8(7)12)2-4-9(13)10(14)15/h1,3,5,9H,2,4,13H2,(H,14,15)/t9-/m1/s1
• InChIKey: CMYDRCBMHLOBSN-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-(3,4-difluorophenyl)butanoic acid
• IUPAC Traditional name: (2R)-2-amino-4-(3,4-difluorophenyl)butanoic acid
• Synonyms: (R)-2-AMINO-4-(3,4-DIFLUORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.5781338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4549945
• LogD (pH = 7.4): -0.45803908
• Log P: -0.4550504
• Molar Refractivity: 50.1501 cm^3
• Polarizability: 19.207079 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%