(2S)-2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 189381
• Molecular Formular: C24H22N2O6
• Molecular Mass: 434.44128
• Monoisotopic Mass: 434.14778643
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N2O6/c1-2-14-10-23(28)32-21-11-16(7-8-18(14)21)31-13-22(27)26-20(24(29)30)9-15-12-25-19-6-4-3-5-17(15)19/h3-8,10-12,20,25H,2,9,13H2,1H3,(H,26,27)(H,29,30)/t20-/m0/s1
• InChIKey: SPWALZPBOHMQGX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164245291
• PubChem CID: 1795346

CALCULATED PROPERTIES

• Acid pKa: 3.5372012
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.110322
• LogD (pH = 7.4): -0.29773504
• Log P: 3.0662043
• Molar Refractivity: 115.9823 cm^3
• Polarizability: 45.78395 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds