(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-1-yl)butanoic acid

• ChemBase ID: 39387
• Molecular Formular: C29H25NO4
• Molecular Mass: 451.5131
• Monoisotopic Mass: 451.17835829
• SMILES: c1cc(c2c(c1)cccc2)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](Cc1cccc2c1cccc2)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H25NO4/c31-28(32)17-21(16-20-10-7-9-19-8-1-2-11-22(19)20)30-29(33)34-18-27-25-14-5-3-12-23(25)24-13-4-6-15-26(24)27/h1-15,21,27H,16-18H2,(H,30,33)(H,31,32)/t21-/m1/s1
• InChIKey: QKDVUQGMQTZWKV-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-1-yl)butanoic acid
• IUPAC Traditional name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-1-yl)butanoic acid
• Synonyms: Fmoc-(R)-3-amino-4-(1-naphthyl)-butyric acid

Database IDs

• MDL Number: MFCD01860936
• PubChem SID: 161002694
• PubChem CID: 40418712

CALCULATED PROPERTIES

• Acid pKa: 4.480309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.717954
• LogD (pH = 7.4): 2.951108
• Log P: 5.7759438
• Molar Refractivity: 130.2706 cm^3
• Polarizability: 52.999702 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false