3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzene-1,2-dicarboxylic acid

• ChemBase ID: 38833
• Molecular Formular: C23H17NO6
• Molecular Mass: 403.38418
• Monoisotopic Mass: 403.10558727
• SMILES: c1(c(cccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1C(=O)O)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H17NO6/c25-21(26)17-10-5-11-19(20(17)22(27)28)24-23(29)30-12-18-15-8-3-1-6-13(15)14-7-2-4-9-16(14)18/h1-11,18H,12H2,(H,24,29)(H,25,26)(H,27,28)
• InChIKey: SHDPRGMRALLFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzene-1,2-dicarboxylic acid
• Synonyms: Fmoc-3-aminobenzene-1,2-dicarboxylic acid

Database IDs

• MDL Number: MFCD02682148
• PubChem SID: 161002140
• PubChem CID: 46737342

CALCULATED PROPERTIES

• Acid pKa: 2.2927392
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.76737285
• LogD (pH = 7.4): -1.4385499
• Log P: 4.3313036
• Molar Refractivity: 110.0694 cm^3
• Polarizability: 42.198856 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false