2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)-2-methylpropanoic acid

• ChemBase ID: 39250
• Molecular Formular: C27H24N2O4
• Molecular Mass: 440.49046
• Monoisotopic Mass: 440.17360726
• SMILES: c1ccc2c(c1)c(c[nH]2)CC(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)(Cc1c[nH]c2c1cccc2)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H24N2O4/c1-27(25(30)31,14-17-15-28-24-13-7-6-8-18(17)24)29-26(32)33-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-13,15,23,28H,14,16H2,1H3,(H,29,32)(H,30,31)
• InChIKey: KPEBLOCUSAZTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)-2-methylpropanoic acid
• Synonyms: Fmoc-alpha -methyl-DL-tryptophan

Database IDs

• MDL Number: MFCD02682650
• PubChem SID: 161002557
• PubChem CID: 19047805

CALCULATED PROPERTIES

• Acid pKa: 3.914578
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6415243
• LogD (pH = 7.4): 2.0271726
• Log P: 5.2331715
• Molar Refractivity: 124.9959 cm^3
• Polarizability: 50.666588 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false