(2R)-2-amino-4-(3,5-difluorophenyl)butanoic acid

• ChemBase ID: 809618
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: C(=O)([C@@H](CCc1cc(cc(c1)F)F)N)O
• Canonical SMILES: N[C@@H](C(=O)O)CCc1cc(F)cc(c1)F
• InChI: InChI=1S/C10H11F2NO2/c11-7-3-6(4-8(12)5-7)1-2-9(13)10(14)15/h3-5,9H,1-2,13H2,(H,14,15)/t9-/m1/s1
• InChIKey: FBFLLXPTFAGZMT-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-(3,5-difluorophenyl)butanoic acid
• IUPAC Traditional name: (2R)-2-amino-4-(3,5-difluorophenyl)butanoic acid
• Synonyms: (R)-2-AMINO-4-(3,5-DIFLUORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.5776665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45499453
• LogD (pH = 7.4): -0.45803916
• Log P: -0.4550505
• Molar Refractivity: 50.1501 cm^3
• Polarizability: 19.209068 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%