2-{2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetic acid

• ChemBase ID: 200851
• Molecular Formular: C19H22N2O7
• Molecular Mass: 390.38718
• Monoisotopic Mass: 390.14270105
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H22N2O7/c1-10-12-4-6-14(27-3)11(2)18(12)28-19(26)13(10)5-7-15(22)20-8-16(23)21-9-17(24)25/h4,6H,5,7-9H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: PIUMQQNFLDXJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164256761
• PubChem CID: 1805767

CALCULATED PROPERTIES

• Acid pKa: 3.7071037
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.599565
• LogD (pH = 7.4): -3.1102183
• Log P: 0.19238392
• Molar Refractivity: 98.1665 cm^3
• Polarizability: 37.78275 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds