2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamido]acetic acid

• ChemBase ID: 200616
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C17H19NO6/c1-9-11-4-6-13(19)10(2)16(11)24-17(23)12(9)5-7-14(20)18(3)8-15(21)22/h4,6,19H,5,7-8H2,1-3H3,(H,21,22)
• InChIKey: KOLGXDPARSUZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamido]acetic acid
• IUPAC Traditional name: [3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-methylpropanamido]acetic acid

Database IDs

• PubChem SID: 164256526
• PubChem CID: 5417193

CALCULATED PROPERTIES

• Acid pKa: 3.5003827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6166865
• LogD (pH = 7.4): -2.0603983
• Log P: 1.3754492
• Molar Refractivity: 85.7774 cm^3
• Polarizability: 32.769493 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds