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

• ChemBase ID: 809761
• Molecular Formular: C29H25NO4
• Molecular Mass: 451.5131
• Monoisotopic Mass: 451.17835829
• SMILES: C(=O)([C@@H](CCc1ccc2c(cccc2)c1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1ccc2c(c1)cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H25NO4/c31-28(32)27(16-14-19-13-15-20-7-1-2-8-21(20)17-19)30-29(33)34-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h1-13,15,17,26-27H,14,16,18H2,(H,30,33)(H,31,32)/t27-/m1/s1
• InChIKey: ZLOWQJJTSOLJNN-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.9719508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5992594
• LogD (pH = 7.4): 2.960752
• Log P: 6.135689
• Molar Refractivity: 130.2473 cm^3
• Polarizability: 52.99947 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%