(2R)-3-(3-chlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 816180
• Molecular Formular: C24H20ClNO4
• Molecular Mass: 421.8729
• Monoisotopic Mass: 421.10808581
• SMILES: N([C@H](Cc1cc(ccc1)Cl)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cccc(c1)Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20ClNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
• InChIKey: UOZAKKJRIKXQPY-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(3-chlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2R)-3-(3-chlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: FMOC-3-CHLORO-D-PHENYLALANINE

Database IDs

• CAS Number: 198560-44-0

CALCULATED PROPERTIES

• Acid pKa: 3.7903476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5941694
• LogD (pH = 7.4): 2.0388992
• Log P: 5.305688
• Molar Refractivity: 114.0009 cm^3
• Polarizability: 45.448853 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%