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

• ChemBase ID: 39285
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: c1cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c27-24(28)11-5-6-17-12-14-18(15-13-17)26-25(29)30-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-4,7-10,12-15,23H,5-6,11,16H2,(H,26,29)(H,27,28)
• InChIKey: WDPZRHXDZBKJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 186320-14-9
• MDL Number: MFCD04974543
• PubChem SID: 161002592
• PubChem CID: 2756085

CALCULATED PROPERTIES

• Acid pKa: 4.4211636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4309344
• LogD (pH = 7.4): 2.671425
• Log P: 5.5430236
• Molar Refractivity: 116.0666 cm^3
• Polarizability: 45.428772 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