(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(naphthalen-1-yl)butanoic acid

• ChemBase ID: 809755
• Molecular Formular: C29H25NO4
• Molecular Mass: 451.5131
• Monoisotopic Mass: 451.17835829
• SMILES: C(=O)([C@H](CCc1c2ccccc2ccc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1cccc2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H25NO4/c31-28(32)27(17-16-20-10-7-9-19-8-1-2-11-21(19)20)30-29(33)34-18-26-24-14-5-3-12-22(24)23-13-4-6-15-25(23)26/h1-15,26-27H,16-18H2,(H,30,33)(H,31,32)/t27-/m0/s1
• InChIKey: NPEHLQUETQQEHB-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(naphthalen-1-yl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-1-yl)butanoic acid
• Synonyms: (S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4-NAPHTHALEN-1-YL-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0106473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.636427
• LogD (pH = 7.4): 2.9827578
• Log P: 6.135689
• Molar Refractivity: 130.2473 cm^3
• Polarizability: 52.999866 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%