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

• ChemBase ID: 39233
• Molecular Formular: C33H28N2O5
• Molecular Mass: 532.58582
• Monoisotopic Mass: 532.19982201
• SMILES: c1(ccc2c(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]c2c1cc(OCc1ccccc1)cc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C33H28N2O5/c36-32(37)31(16-22-18-34-30-15-14-23(17-28(22)30)39-19-21-8-2-1-3-9-21)35-33(38)40-20-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h1-15,17-18,29,31,34H,16,19-20H2,(H,35,38)(H,36,37)
• InChIKey: AAALCSXQUBDIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682353
• PubChem SID: 161002540
• PubChem CID: 22309445

CALCULATED PROPERTIES

• Acid pKa: 3.7226925
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.590325
• LogD (pH = 7.4): 3.071019
• Log P: 6.3672075
• Molar Refractivity: 151.3584 cm^3
• Polarizability: 60.934505 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