2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-methylbenzoic acid

• ChemBase ID: 38825
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1(c(cccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1C(=O)O)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO4/c1-14-7-6-12-20(21(14)22(25)26)24-23(27)28-13-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-12,19H,13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: GXUAWDMYWAUCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-methylbenzoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-methylbenzoic acid
• Synonyms: Fmoc-2-amino-6-methylbenzoic acid

Database IDs

• MDL Number: MFCD02682224
• PubChem SID: 161002132
• PubChem CID: 22569037

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8115888
• LogD (pH = 7.4): 1.7249292
• Log P: 5.1871424
• Molar Refractivity: 107.8544 cm^3
• Polarizability: 41.63765 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 3.094688

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false