2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 39232
• Molecular Formular: C27H24N2O4
• Molecular Mass: 440.49046
• Monoisotopic Mass: 440.17360726
• SMILES: c1ccc2c(c1C)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1c(C)ccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H24N2O4/c1-16-7-6-12-23-25(16)17(14-28-23)13-24(26(30)31)29-27(32)33-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-12,14,22,24,28H,13,15H2,1H3,(H,29,32)(H,30,31)
• InChIKey: KMNOFHSFGLLUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methyl-1H-indol-3-yl)propanoic acid
• Synonyms: Fmoc-4-methyl-DL-tryptophan

Database IDs

• MDL Number: MFCD09750499
• PubChem SID: 161002539
• PubChem CID: 46737438

CALCULATED PROPERTIES

• Acid pKa: 3.9730868
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7784896
• LogD (pH = 7.4): 2.139524
• Log P: 5.313827
• Molar Refractivity: 125.3238 cm^3
• Polarizability: 50.58646 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