(2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 206553
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O7/c1-13-17(25(31)34-21-10-15(32-2)9-20(33-3)23(13)21)11-22(28)27-19(24(29)30)8-14-12-26-18-7-5-4-6-16(14)18/h4-7,9-10,12,19,26H,8,11H2,1-3H3,(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: HWNKZTJPSHMSST-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164262463
• PubChem CID: 1775941

CALCULATED PROPERTIES

• Acid pKa: 3.415206
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.43283105
• LogD (pH = 7.4): -0.8931636
• Log P: 2.5058584
• Molar Refractivity: 122.3834 cm^3
• Polarizability: 48.31696 Å^3
• Polar Surface Area: 126.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds