3-[7-(benzyloxy)-1H-indol-3-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39247
• Molecular Formular: C33H28N2O5
• Molecular Mass: 532.58582
• Monoisotopic Mass: 532.19982201
• SMILES: c1cc(c2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2OCc1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C33H28N2O5/c36-32(37)29(17-22-18-34-31-23(22)15-8-16-30(31)39-19-21-9-2-1-3-10-21)35-33(38)40-20-28-26-13-6-4-11-24(26)25-12-5-7-14-27(25)28/h1-16,18,28-29,34H,17,19-20H2,(H,35,38)(H,36,37)
• InChIKey: TVXUXQYKTBDHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(benzyloxy)-1H-indol-3-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-[7-(benzyloxy)-1H-indol-3-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-7-benzyloxy-DL-tryptophan

Database IDs

• MDL Number: MFCD02682355
• PubChem SID: 161002554
• PubChem CID: 22309447

CALCULATED PROPERTIES

• Acid pKa: 3.7585444
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.6249647
• LogD (pH = 7.4): 3.0862763
• Log P: 6.3672075
• Molar Refractivity: 151.3584 cm^3
• Polarizability: 60.94093 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false