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

• ChemBase ID: 39288
• Molecular Formular: C23H18N2O5
• Molecular Mass: 402.39942
• Monoisotopic Mass: 402.12157169
• SMILES: c1(ccc(cc1)NC(=O)C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H18N2O5/c26-21(22(27)28)24-14-9-11-15(12-10-14)25-23(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20H,13H2,(H,24,26)(H,25,29)(H,27,28)
• InChIKey: BJHUYQUJAABXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12547720
• PubChem SID: 161002595
• PubChem CID: 46737458

CALCULATED PROPERTIES

• Acid pKa: 2.2597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1462659
• LogD (pH = 7.4): 0.69424206
• Log P: 4.2134423
• Molar Refractivity: 112.2149 cm^3
• Polarizability: 42.928967 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false