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

• ChemBase ID: 39284
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: c1cc(cc(c1)CCCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CCCc1cccc(c1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c27-24(28)14-6-8-17-7-5-9-18(15-17)26-25(29)30-16-23-21-12-3-1-10-19(21)20-11-2-4-13-22(20)23/h1-5,7,9-13,15,23H,6,8,14,16H2,(H,26,29)(H,27,28)
• InChIKey: YERMDNRHJNZMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)butanoic acid
• IUPAC Traditional name: 4-(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)butanoic acid
• Synonyms: Fmoc-4-(3-aminophenyl)butanoic acid

Database IDs

• MDL Number: MFCD02682316
• PubChem SID: 161002591
• PubChem CID: 46737456

CALCULATED PROPERTIES

• Acid pKa: 4.084917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1148787
• LogD (pH = 7.4): 2.4346635
• Log P: 5.5430236
• Molar Refractivity: 116.0666 cm^3
• Polarizability: 45.428802 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false