2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 209829
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H24N2O7/c1-12-13(2)25(32)34-22-10-17(5-6-18(12)22)33-14(3)23(29)27-21(24(30)31)8-15-11-26-20-7-4-16(28)9-19(15)20/h4-7,9-11,14,21,26,28H,8H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: QUHKWINMBGJWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265739
• PubChem CID: 4835903

CALCULATED PROPERTIES

• Acid pKa: 3.4159944
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2100759
• LogD (pH = 7.4): -0.11943293
• Log P: 3.282385
• Molar Refractivity: 122.2132 cm^3
• Polarizability: 48.243256 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds