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

• ChemBase ID: 199262
• Molecular Formular: C23H20N2O6
• Molecular Mass: 420.4147
• Monoisotopic Mass: 420.13213637
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H20N2O6/c1-30-15-6-7-17-13(10-22(27)31-20(17)11-15)9-21(26)25-19(23(28)29)8-14-12-24-18-5-3-2-4-16(14)18/h2-7,10-12,19,24H,8-9H2,1H3,(H,25,26)(H,28,29)/t19-/m0/s1
• InChIKey: DMVAUWJZWJNTJA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255172
• PubChem CID: 1754793

CALCULATED PROPERTIES

• Acid pKa: 3.5659745
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.33981276
• LogD (pH = 7.4): -1.0866338
• Log P: 2.2679791
• Molar Refractivity: 111.5631 cm^3
• Polarizability: 43.945755 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds