(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 195164
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O6/c1-3-15-11-23(29)33-24-14(2)21(9-8-18(15)24)32-13-22(28)27-20(25(30)31)10-16-12-26-19-7-5-4-6-17(16)19/h4-9,11-12,20,26H,3,10,13H2,1-2H3,(H,27,28)(H,30,31)/t20-/m0/s1
• InChIKey: LLTCJYIEWBIFGU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164251074
• PubChem CID: 1798814

CALCULATED PROPERTIES

• Acid pKa: 3.6285338
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7118015
• LogD (pH = 7.4): 0.24675678
• Log P: 3.5796256
• Molar Refractivity: 121.0235 cm^3
• Polarizability: 47.54873 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