(2S)-3-(1H-indol-3-yl)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 199413
• Molecular Formular: C24H22N2O6
• Molecular Mass: 434.44128
• Monoisotopic Mass: 434.14778643
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N2O6/c1-13-16-8-7-15(31-2)10-21(16)32-24(30)18(13)11-22(27)26-20(23(28)29)9-14-12-25-19-6-4-3-5-17(14)19/h3-8,10,12,20,25H,9,11H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: JTPWJULERQEDGX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255323
• PubChem CID: 1755339

CALCULATED PROPERTIES

• Acid pKa: 3.602778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7708509
• LogD (pH = 7.4): -0.67853856
• Log P: 2.6635296
• Molar Refractivity: 115.9202 cm^3
• Polarizability: 45.78428 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds