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

• ChemBase ID: 199467
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-10-12-4-3-11(26-2)7-14(12)27-18(25)13(10)5-6-15(21)19-8-16(22)20-9-17(23)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: JIHIBVAPJJWRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255377
• PubChem CID: 1803595

CALCULATED PROPERTIES

• Acid pKa: 3.7071037
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1129863
• LogD (pH = 7.4): -3.6236403
• Log P: -0.32103747
• Molar Refractivity: 93.1253 cm^3
• Polarizability: 36.02885 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