3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 41980
• Molecular Formular: C24H20ClNO4
• Molecular Mass: 421.8729
• Monoisotopic Mass: 421.10808581
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20ClNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)
• InChIKey: VDMPMJZDURHZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 3-(4-Chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)-carbonyl]amino}propanoic acid; 3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

Database IDs

• CAS Number: 194471-87-9
• MDL Number: MFCD01863197
• PubChem SID: 162046743
• PubChem CID: 2764209

CALCULATED PROPERTIES

• Acid pKa: 4.148287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7341068
• LogD (pH = 7.4): 2.0338833
• Log P: 5.1018505
• Molar Refractivity: 113.8702 cm^3
• Polarizability: 45.445988 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 193 - 195 °C; 193-195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%