3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylbenzoic acid

• ChemBase ID: 38829
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1(c(cccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO4/c1-14-15(22(25)26)11-6-12-21(14)24-23(27)28-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-12,20H,13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: PZBXPHGPGVUOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylbenzoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylbenzoic acid
• Synonyms: Fmoc-3-amino-2-methylbenzoic acid

Database IDs

• CAS Number: 1072901-47-3
• MDL Number: MFCD01861304
• PubChem SID: 161002136
• PubChem CID: 22569039

CALCULATED PROPERTIES

• Acid pKa: 3.8145947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4990418
• LogD (pH = 7.4): 1.9315223
• Log P: 5.1871424
• Molar Refractivity: 107.8544 cm^3
• Polarizability: 41.6359 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false