2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 39238
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: c1(ccc2c(c1)c(c([nH]2)C)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CC(C(=O)O)NC(=O)OCC1c3ccccc3c3c1cccc3)c([nH]2)C
• InChI: InChI=1S/C28H26N2O5/c1-16-22(23-13-17(34-2)11-12-25(23)29-16)14-26(27(31)32)30-28(33)35-15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-13,24,26,29H,14-15H2,1-2H3,(H,30,33)(H,31,32)
• InChIKey: SRRMFPYHTJBBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
• Synonyms: Fmoc-5-methoxy-2-methyl-DL-tryptophan

Database IDs

• MDL Number: MFCD02682365
• PubChem SID: 161002545
• PubChem CID: 46737439

CALCULATED PROPERTIES

• Acid pKa: 3.8232203
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1625237
• LogD (pH = 7.4): 1.5907307
• Log P: 4.8422956
• Molar Refractivity: 131.8955 cm^3
• Polarizability: 53.08278 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false