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

• ChemBase ID: 810215
• Molecular Formular: C24H19F2NO4
• Molecular Mass: 423.4087664
• Monoisotopic Mass: 423.12821453
• SMILES: C(=O)(C[C@@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1c(c(ccc1)F)F)O
• Canonical SMILES: O=C(N[C@@H](c1cccc(c1F)F)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19F2NO4/c25-20-11-5-10-18(23(20)26)21(12-22(28)29)27-24(30)31-13-19-16-8-3-1-6-14(16)15-7-2-4-9-17(15)19/h1-11,19,21H,12-13H2,(H,27,30)(H,28,29)/t21-/m1/s1
• InChIKey: GIFRKLYWCFLTFD-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.020727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2936172
• LogD (pH = 7.4): 1.6361479
• Log P: 4.78321
• Molar Refractivity: 109.4982 cm^3
• Polarizability: 42.917595 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%