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

• ChemBase ID: 809333
• Molecular Formular: C24H19Cl2NO4
• Molecular Mass: 456.31796
• Monoisotopic Mass: 455.06911345
• SMILES: N([C@@H](Cc1c(c(ccc1)Cl)Cl)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cccc(c1Cl)Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19Cl2NO4/c25-20-11-5-6-14(22(20)26)12-21(23(28)29)27-24(30)31-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19,21H,12-13H2,(H,27,30)(H,28,29)/t21-/m0/s1
• InChIKey: LRVCBYXCKJRYSV-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.706282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.116995
• LogD (pH = 7.4): 2.6067998
• Log P: 5.909733
• Molar Refractivity: 118.8057 cm^3
• Polarizability: 47.357327 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%