(2S)-2-(2,4-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase ID: 809170
• Molecular Formular: C23H17Cl2NO4
• Molecular Mass: 442.29138
• Monoisotopic Mass: 441.05346339
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1Cl)Cl)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H17Cl2NO4/c24-13-9-10-18(20(25)11-13)21(22(27)28)26-23(29)30-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21H,12H2,(H,26,29)(H,27,28)/t21-/m0/s1
• InChIKey: ZSWJICBJNZCLQW-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,4-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: (S)-(2,4-dichlorophenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: (S)-(2,4-DICHLORO-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5502634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6777687
• LogD (pH = 7.4): 2.2613115
• Log P: 5.621072
• Molar Refractivity: 114.0507 cm^3
• Polarizability: 45.490036 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%