2-(3,5-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase ID: 813188
• Molecular Formular: C23H17Cl2NO4
• Molecular Mass: 442.29138
• Monoisotopic Mass: 441.05346339
• SMILES: C(C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=C(NC(c1cc(Cl)cc(c1)Cl)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H17Cl2NO4/c24-14-9-13(10-15(25)11-14)21(22(27)28)26-23(29)30-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20-21H,12H2,(H,26,29)(H,27,28)
• InChIKey: YSUMKVCHTFEAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: (3,5-dichlorophenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: (3,5-DICHLORO-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5511913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6786625
• LogD (pH = 7.4): 2.261612
• Log P: 5.621072
• Molar Refractivity: 114.0507 cm^3
• Polarizability: 45.485497 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%