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

• ChemBase ID: 38811
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1(cc(cc(c1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C)C)C(=O)O
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C(=O)O)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO4/c1-14-11-15(2)22(20(12-14)23(26)27)25-24(28)29-13-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-12,21H,13H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: CYJNVHVNGJMWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682185
• PubChem SID: 161002118
• PubChem CID: 46737337

CALCULATED PROPERTIES

• Acid pKa: 3.2069116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4297655
• LogD (pH = 7.4): 2.2563438
• Log P: 5.700564
• Molar Refractivity: 112.8956 cm^3
• Polarizability: 43.40258 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