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

• ChemBase ID: 809769
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: C(=O)([C@H](CCc1ncccc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1ccccn1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H22N2O4/c27-23(28)22(13-12-16-7-5-6-14-25-16)26-24(29)30-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-11,14,21-22H,12-13,15H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: VHWPDXWRLJJBHA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.5767465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9552664
• LogD (pH = 7.4): 0.49562427
• Log P: 2.7143412
• Molar Refractivity: 111.2164 cm^3
• Polarizability: 44.533737 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%