methyl (2R)-3-(1H-indol-3-yl)-2-(2-phenoxyacetamido)propanoate

• ChemBase ID: 191719
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](C(=O)OC)NC(=O)COc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)COc1ccccc1
• InChI: InChI=1S/C20H20N2O4/c1-25-20(24)18(11-14-12-21-17-10-6-5-9-16(14)17)22-19(23)13-26-15-7-3-2-4-8-15/h2-10,12,18,21H,11,13H2,1H3,(H,22,23)/t18-/m1/s1
• InChIKey: IVUHZEATUUXCOZ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-(1H-indol-3-yl)-2-(2-phenoxyacetamido)propanoate
• IUPAC Traditional name: methyl (2R)-3-(1H-indol-3-yl)-2-(2-phenoxyacetamido)propanoate

Database IDs

• PubChem SID: 164247629
• PubChem CID: 7033423

CALCULATED PROPERTIES

• Acid pKa: 12.142791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6580212
• LogD (pH = 7.4): 2.6580143
• Log P: 2.6580212
• Molar Refractivity: 96.3778 cm^3
• Polarizability: 38.820232 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds