(2S)-4-(2,6-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase ID: 809609
• Molecular Formular: C25H21F2NO4
• Molecular Mass: 437.4353464
• Monoisotopic Mass: 437.1438646
• SMILES: C(=O)([C@H](CCc1c(cccc1F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1c(F)cccc1F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21F2NO4/c26-21-10-5-11-22(27)19(21)12-13-23(24(29)30)28-25(31)32-14-20-17-8-3-1-6-15(17)16-7-2-4-9-18(16)20/h1-11,20,23H,12-14H2,(H,28,31)(H,29,30)/t23-/m0/s1
• InChIKey: VUPYYWOPDYUKLO-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,6-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-4-(2,6-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-4-(2,6-DIFLUORO-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7882028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7180254
• LogD (pH = 7.4): 2.1638546
• Log P: 5.431616
• Molar Refractivity: 114.2299 cm^3
• Polarizability: 44.75782 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%