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

• ChemBase ID: 809463
• Molecular Formular: C25H22ClNO4
• Molecular Mass: 435.89948
• Monoisotopic Mass: 435.12373587
• SMILES: C(=O)([C@@H](CCc1c(cccc1)Cl)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1ccccc1Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H22ClNO4/c26-22-12-6-1-7-16(22)13-14-23(24(28)29)27-25(30)31-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21,23H,13-15H2,(H,27,30)(H,28,29)/t23-/m1/s1
• InChIKey: MHMSWSOHEVKDLP-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.8541803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1003704
• LogD (pH = 7.4): 2.5135963
• Log P: 5.750257
• Molar Refractivity: 118.6019 cm^3
• Polarizability: 47.293324 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%