2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(6-methyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 39246
• Molecular Formular: C27H24N2O4
• Molecular Mass: 440.49046
• Monoisotopic Mass: 440.17360726
• SMILES: c1c(cc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1ccc(c2)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H24N2O4/c1-16-10-11-18-17(14-28-24(18)12-16)13-25(26(30)31)29-27(32)33-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-12,14,23,25,28H,13,15H2,1H3,(H,29,32)(H,30,31)
• InChIKey: AZYYHRQGDYITPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(6-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(6-methyl-1H-indol-3-yl)propanoic acid
• Synonyms: Fmoc-6-methyl-DL-tryptophan

Database IDs

• MDL Number: MFCD02682377
• PubChem SID: 161002553
• PubChem CID: 46737443

CALCULATED PROPERTIES

• Acid pKa: 3.9678469
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.773452
• LogD (pH = 7.4): 2.136606
• Log P: 5.313827
• Molar Refractivity: 125.3238 cm^3
• Polarizability: 50.5856 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