3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methoxybenzoic acid

• ChemBase ID: 38831
• Molecular Formular: C23H19NO5
• Molecular Mass: 389.40066
• Monoisotopic Mass: 389.12632271
• SMILES: c1c(ccc(c1NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• InChI: InChI=1S/C23H19NO5/c1-28-21-11-10-14(22(25)26)12-20(21)24-23(27)29-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-12,19H,13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: RHASRZZYFQOPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methoxybenzoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methoxybenzoic acid
• Synonyms: Fmoc-3-amino-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD02682216
• PubChem SID: 161002138
• PubChem CID: 10916111

CALCULATED PROPERTIES

• Acid pKa: 4.2159305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.212429
• LogD (pH = 7.4): 1.49349
• Log P: 4.51605
• Molar Refractivity: 109.2764 cm^3
• Polarizability: 42.381207 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false