2-(2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}acetamido)acetic acid

• ChemBase ID: 207121
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCC(=O)NCC(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C20H24N2O7/c1-4-5-13-8-18(26)29-15-7-11(2)6-14(19(13)15)28-12(3)20(27)22-9-16(23)21-10-17(24)25/h6-8,12H,4-5,9-10H2,1-3H3,(H,21,23)(H,22,27)(H,24,25)
• InChIKey: ZNSRBZLZJLBBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]propanamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164263031
• PubChem CID: 3673676

CALCULATED PROPERTIES

• Acid pKa: 3.4427176
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.88284886
• LogD (pH = 7.4): -2.227899
• Log P: 1.1638228
• Molar Refractivity: 102.7225 cm^3
• Polarizability: 39.6083 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds