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

• ChemBase ID: 39239
• Molecular Formular: C27H24N2O5
• Molecular Mass: 456.48986
• Monoisotopic Mass: 456.16852188
• SMILES: c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H24N2O5/c1-33-17-10-11-24-22(13-17)16(14-28-24)12-25(26(30)31)29-27(32)34-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-11,13-14,23,25,28H,12,15H2,1H3,(H,29,32)(H,30,31)
• InChIKey: LOSXXKTXEHICBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682367
• PubChem SID: 161002546
• PubChem CID: 22309442

CALCULATED PROPERTIES

• Acid pKa: 3.7795744
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9208086
• LogD (pH = 7.4): 1.3710904
• Log P: 4.642734
• Molar Refractivity: 126.7458 cm^3
• Polarizability: 51.3191 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