(3S)-3-(2,4-dichlorophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 812526
• Molecular Formular: C24H19Cl2NO4
• Molecular Mass: 456.31796
• Monoisotopic Mass: 455.06911345
• SMILES: C(=O)(C[C@@H](c1c(cc(cc1)Cl)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1Cl)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19Cl2NO4/c25-14-9-10-19(21(26)11-14)22(12-23(28)29)27-24(30)31-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-11,20,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: GQCANHDOGYQXNY-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2,4-dichlorophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (3S)-3-(2,4-dichlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: FMOC-(S)-3-AMINO-3-(2,4-DICHLORO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 501015-34-5

CALCULATED PROPERTIES

• Acid pKa: 4.022317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.217828
• LogD (pH = 7.4): 2.5597644
• Log P: 5.705895
• Molar Refractivity: 118.675 cm^3
• Polarizability: 47.32848 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%