2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210056
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)cc2C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H24N2O7/c1-12-8-22(29)34-23-13(2)21(7-5-17(12)23)33-14(3)24(30)27-20(25(31)32)9-15-11-26-19-6-4-16(28)10-18(15)19/h4-8,10-11,14,20,26,28H,9H2,1-3H3,(H,27,30)(H,31,32)
• InChIKey: XSOZSNCTPXARBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265966
• PubChem CID: 4836203

CALCULATED PROPERTIES

• Acid pKa: 3.5055463
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.4138765
• LogD (pH = 7.4): 0.023533963
• Log P: 3.400256
• Molar Refractivity: 122.8973 cm^3
• Polarizability: 48.170124 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