(3R)-3-(3,4-dichlorophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 811392
• Molecular Formular: C24H19Cl2NO4
• Molecular Mass: 456.31796
• Monoisotopic Mass: 455.06911345
• SMILES: C(=O)(C[C@@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: OC(=O)C[C@H](c1ccc(c(c1)Cl)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)22(12-23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m1/s1
• InChIKey: SGDNJQVPUTXLPT-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(3,4-dichlorophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (3R)-3-(3,4-dichlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (R)-3-(3,4-DICHLORO-PHENYL)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0201054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2157063
• LogD (pH = 7.4): 2.5584698
• Log P: 5.705895
• Molar Refractivity: 118.675 cm^3
• Polarizability: 47.35249 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%