(2S)-4-(2,4-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase ID: 809595
• Molecular Formular: C25H21F2NO4
• Molecular Mass: 437.4353464
• Monoisotopic Mass: 437.1438646
• SMILES: C(=O)([C@H](CCc1c(cc(cc1)F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1ccc(cc1F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21F2NO4/c26-16-11-9-15(22(27)13-16)10-12-23(24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-9,11,13,21,23H,10,12,14H2,(H,28,31)(H,29,30)/t23-/m0/s1
• InChIKey: WHMGZFGSXUFZQY-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,4-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-4-(2,4-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-4-(2,4-DIFLUORO-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7880597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7178874
• LogD (pH = 7.4): 2.1637897
• Log P: 5.431616
• Molar Refractivity: 114.2299 cm^3
• Polarizability: 44.757915 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%