5-acetamido-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid

• ChemBase ID: 38842
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: c1(cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20N2O5/c1-14(27)25-15-10-11-22(20(12-15)23(28)29)26-24(30)31-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-12,21H,13H2,1H3,(H,25,27)(H,26,30)(H,28,29)
• InChIKey: FVLXPSCVGYITQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 5-acetamido-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• Synonyms: Fmoc-5-acetamido-2-aminobenzoic acid

Database IDs

• MDL Number: MFCD02682144
• PubChem SID: 161002149
• PubChem CID: 46737343

CALCULATED PROPERTIES

• Acid pKa: 3.0404692
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4858757
• LogD (pH = 7.4): 0.44184372
• Log P: 3.9114313
• Molar Refractivity: 117.6762 cm^3
• Polarizability: 44.743774 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