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

• ChemBase ID: 38638
• Molecular Formular: C24H20ClNO4
• Molecular Mass: 421.8729
• Monoisotopic Mass: 421.10808581
• SMILES: c1cccc(c1Cl)C(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CC(c1ccccc1Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20ClNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)
• InChIKey: MHQMTMDZWLOODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3-amino-3-(2-chlorophenyl)-propionic acid

Database IDs

• MDL Number: MFCD02090658
• PubChem SID: 161001945
• PubChem CID: 22831635

CALCULATED PROPERTIES

• Acid pKa: 4.1480327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.733865
• LogD (pH = 7.4): 2.033717
• Log P: 5.1018505
• Molar Refractivity: 113.8702 cm^3
• Polarizability: 45.451077 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false