2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,4,5-trimethoxybenzoic acid

• ChemBase ID: 38809
• Molecular Formular: C25H23NO7
• Molecular Mass: 449.45262
• Monoisotopic Mass: 449.14745208
• SMILES: c1(cc(c(c(c1NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1c(NC(=O)OCC2c3ccccc3c3c2cccc3)c(cc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C25H23NO7/c1-30-20-12-18(24(27)28)21(23(32-3)22(20)31-2)26-25(29)33-13-19-16-10-6-4-8-14(16)15-9-5-7-11-17(15)19/h4-12,19H,13H2,1-3H3,(H,26,29)(H,27,28)
• InChIKey: QKYOXZRPCWHQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,4,5-trimethoxybenzoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,4,5-trimethoxybenzoic acid
• Synonyms: Fmoc-2-amino-3,4,5-trimethoxy-benzoic acid

Database IDs

• MDL Number: MFCD02682244
• PubChem SID: 161002116
• PubChem CID: 46737335

CALCULATED PROPERTIES

• Acid pKa: 3.0643275
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7971
• LogD (pH = 7.4): 0.7342623
• Log P: 4.200707
• Molar Refractivity: 122.2028 cm^3
• Polarizability: 47.431763 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false