2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase ID: 206811
• Molecular Formular: C19H23NO7
• Molecular Mass: 377.38842
• Monoisotopic Mass: 377.14745208
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H23NO7/c1-5-6-13(18(22)23)20-17(21)8-12-10(2)11-7-15(25-3)16(26-4)9-14(11)27-19(12)24/h7,9,13H,5-6,8H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: KLPWNZQAKJIFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC Traditional name: 2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164262721
• PubChem CID: 3693218

CALCULATED PROPERTIES

• Acid pKa: 3.3487377
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.41864946
• LogD (pH = 7.4): -1.6974518
• Log P: 1.7178612
• Molar Refractivity: 95.8029 cm^3
• Polarizability: 37.287277 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds