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

• ChemBase ID: 185104
• Molecular Formular: C31H31N3O7
• Molecular Mass: 557.59374
• Monoisotopic Mass: 557.21620035
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)C(NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H31N3O7/c35-28(40-19-21-9-3-1-4-10-21)16-15-26(34-31(39)41-20-22-11-5-2-6-12-22)29(36)33-27(30(37)38)17-23-18-32-25-14-8-7-13-24(23)25/h1-14,18,26-27,32H,15-17,19-20H2,(H,33,36)(H,34,39)(H,37,38)
• InChIKey: VPOFTLMLPCNYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164241014
• PubChem CID: 3832057

CALCULATED PROPERTIES

• Acid pKa: 3.6455312
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.4682698
• LogD (pH = 7.4): 0.9930813
• Log P: 4.3196855
• Molar Refractivity: 149.3523 cm^3
• Polarizability: 59.357277 Å^3
• Polar Surface Area: 146.82 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds