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

• ChemBase ID: 39287
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: c1(ccc(cc1)C(=O)NCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20N2O5/c27-22(28)13-25-23(29)15-9-11-16(12-10-15)26-24(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21H,13-14H2,(H,25,29)(H,26,30)(H,27,28)
• InChIKey: KDFMTQUDCOODFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682308
• PubChem SID: 161002594
• PubChem CID: 22569055

CALCULATED PROPERTIES

• Acid pKa: 3.3652296
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4476432
• LogD (pH = 7.4): 0.15698862
• Log P: 3.5684376
• Molar Refractivity: 115.6167 cm^3
• Polarizability: 44.56537 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false