2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 53433
• Molecular Formular: C24H20FNO4
• Molecular Mass: 405.4183032
• Monoisotopic Mass: 405.13763635
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20FNO4/c25-16-11-9-15(10-12-16)13-22(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: IXUMACXMEZBPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
• Synonyms: 2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid

Database IDs

• CAS Number: 264276-42-8
• MDL Number: MFCD00237667
• PubChem SID: 162058196
• PubChem CID: 2759191

CALCULATED PROPERTIES

• Acid pKa: 3.8033602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.145395
• LogD (pH = 7.4): 1.5835088
• Log P: 4.8443456
• Molar Refractivity: 109.4125 cm^3
• Polarizability: 43.23888 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%