(2R)-3-(2,3-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 809315
• Molecular Formular: C24H19F2NO4
• Molecular Mass: 423.4087664
• Monoisotopic Mass: 423.12821453
• SMILES: C(=O)([C@@H](Cc1c(c(ccc1)F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cccc(c1F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19F2NO4/c25-20-11-5-6-14(22(20)26)12-21(23(28)29)27-24(30)31-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19,21H,12-13H2,(H,27,30)(H,28,29)/t21-/m1/s1
• InChIKey: MNEDJBJASVXQIC-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(2,3-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2R)-3-(2,3-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (R)-3-(2,3-DIFLUORO-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7148573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2025948
• LogD (pH = 7.4): 1.6876196
• Log P: 4.987047
• Molar Refractivity: 109.6289 cm^3
• Polarizability: 42.92007 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%