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

• ChemBase ID: 195407
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NCC(=O)NCC(=O)O)C)cc2)C)C
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C18H20N2O7/c1-9-10(2)18(25)27-14-6-12(4-5-13(9)14)26-11(3)17(24)20-7-15(21)19-8-16(22)23/h4-6,11H,7-8H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)
• InChIKey: UDGFVHSSANODGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251317
• PubChem CID: 3722781

CALCULATED PROPERTIES

• Acid pKa: 3.4509258
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8819861
• LogD (pH = 7.4): -3.232667
• Log P: 0.15681452
• Molar Refractivity: 92.8364 cm^3
• Polarizability: 36.028187 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds