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

• ChemBase ID: 38844
• Molecular Formular: C23H19NO5
• Molecular Mass: 389.40066
• Monoisotopic Mass: 389.12632271
• SMILES: c1(ccc(c(c1)C(=O)O)OC)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: COc1ccc(cc1C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO5/c1-28-21-11-10-14(12-19(21)22(25)26)24-23(27)29-13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-12,20H,13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: PYFSQXIWQGECQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methoxybenzoic acid; 5-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methoxybenzoic acid
• Synonyms: Fmoc-5-amino-2-methoxybenzoic acid

Database IDs

• CAS Number: 165073-03-0
• MDL Number: MFCD04972603
• PubChem SID: 161002151
• PubChem CID: 46737344

CALCULATED PROPERTIES

• Acid pKa: 3.5451477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.567819
• LogD (pH = 7.4): 1.1546445
• Log P: 4.51605
• Molar Refractivity: 109.2764 cm^3
• Polarizability: 42.38164 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

Product Information

• Purity: 98%