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

• ChemBase ID: 812527
• Molecular Formular: C24H19Cl2NO4
• Molecular Mass: 456.31796
• Monoisotopic Mass: 455.06911345
• SMILES: C(=O)(C[C@@H](c1c(c(ccc1)Cl)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: O=C(N[C@H](c1cccc(c1Cl)Cl)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19Cl2NO4/c25-20-11-5-10-18(23(20)26)21(12-22(28)29)27-24(30)31-13-19-16-8-3-1-6-14(16)15-7-2-4-9-17(15)19/h1-11,19,21H,12-13H2,(H,27,30)(H,28,29)/t21-/m0/s1
• InChIKey: JBFKUGQWZXNAMM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 501015-35-6

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 4.0198765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.215487
• LogD (pH = 7.4): 2.5583358
• Log P: 5.705895
• Molar Refractivity: 118.675 cm^3
• Polarizability: 47.356987 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7

PROPERTIES

Product Information

• Purity: 98%