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

• ChemBase ID: 809352
• Molecular Formular: C24H19Cl2NO4
• Molecular Mass: 456.31796
• Monoisotopic Mass: 455.06911345
• SMILES: C(=O)([C@H](Cc1cc(cc(c1)Cl)Cl)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cc(Cl)cc(c1)Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19Cl2NO4/c25-15-9-14(10-16(26)12-15)11-22(23(28)29)27-24(30)31-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,21-22H,11,13H2,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: UAHPXJGYPMHWRP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.7086005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.119235
• LogD (pH = 7.4): 2.6077435
• Log P: 5.909733
• Molar Refractivity: 118.8057 cm^3
• Polarizability: 47.326668 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%