4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)butanoic acid

• ChemBase ID: 39283
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: c1ccc(c(c1)CCCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CCCc1ccccc1NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c27-24(28)15-7-9-17-8-1-6-14-23(17)26-25(29)30-16-22-20-12-4-2-10-18(20)19-11-3-5-13-21(19)22/h1-6,8,10-14,22H,7,9,15-16H2,(H,26,29)(H,27,28)
• InChIKey: NHWVYKYXTLWCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)butanoic acid
• IUPAC Traditional name: 4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)butanoic acid
• Synonyms: Fmoc-4-(2-aminophenyl)butanoic acid

Database IDs

• MDL Number: MFCD09750485
• PubChem SID: 161002590
• PubChem CID: 46737455

CALCULATED PROPERTIES

• Acid pKa: 4.0390267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.070973
• LogD (pH = 7.4): 2.4067633
• Log P: 5.5430236
• Molar Refractivity: 116.0666 cm^3
• Polarizability: 45.42896 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