2-(2-{3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanamido}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 189437
• Molecular Formular: C34H38N4O7
• Molecular Mass: 614.68812
• Monoisotopic Mass: 614.27404958
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CNC(=O)C(Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H38N4O7/c1-34(2,3)45-33(43)38-28(17-22-13-15-25(16-14-22)44-21-23-9-5-4-6-10-23)31(40)36-20-30(39)37-29(32(41)42)18-24-19-35-27-12-8-7-11-26(24)27/h4-16,19,28-29,35H,17-18,20-21H2,1-3H3,(H,36,40)(H,37,39)(H,38,43)(H,41,42)
• InChIKey: DQHHYLAXUIEGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanamido}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2-{3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanamido}acetamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164245347
• PubChem CID: 3709757

CALCULATED PROPERTIES

• Acid pKa: 3.921159
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.664493
• LogD (pH = 7.4): 1.0472665
• Log P: 4.2498
• Molar Refractivity: 166.8715 cm^3
• Polarizability: 66.0036 Å^3
• Polar Surface Area: 158.85 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds