(2R)-2-(2,3-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase ID: 809163
• Molecular Formular: C23H17Cl2NO4
• Molecular Mass: 442.29138
• Monoisotopic Mass: 441.05346339
• SMILES: [C@@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1c(c(ccc1)Cl)Cl
• Canonical SMILES: O=C(N[C@H](c1cccc(c1Cl)Cl)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H17Cl2NO4/c24-19-11-5-10-17(20(19)25)21(22(27)28)26-23(29)30-12-18-15-8-3-1-6-13(15)14-7-2-4-9-16(14)18/h1-11,18,21H,12H2,(H,26,29)(H,27,28)/t21-/m1/s1
• InChIKey: ORXMKSRXMOLMML-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2,3-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: (R)-(2,3-dichlorophenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: (R)-(2,3-DICHLORO-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5480392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6756263
• LogD (pH = 7.4): 2.2605934
• Log P: 5.621072
• Molar Refractivity: 114.0507 cm^3
• Polarizability: 45.518402 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%