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

• ChemBase ID: 183481
• Molecular Formular: C17H18N2O7
• Molecular Mass: 362.33402
• Monoisotopic Mass: 362.11140093
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCC(=O)NCC(=O)O)C)C
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C17H18N2O7/c1-9-5-16(23)26-13-6-11(3-4-12(9)13)25-10(2)17(24)19-7-14(20)18-8-15(21)22/h3-6,10H,7-8H2,1-2H3,(H,18,20)(H,19,24)(H,21,22)
• InChIKey: YDFZBUVZZZFHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239391
• PubChem CID: 3687935

CALCULATED PROPERTIES

• Acid pKa: 3.4516263
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2768648
• LogD (pH = 7.4): -3.6280227
• Log P: -0.23873597
• Molar Refractivity: 88.4793 cm^3
• Polarizability: 34.205647 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