2-(2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid

• ChemBase ID: 199852
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C20H24N2O7/c1-4-5-13-8-18(26)29-19-11(2)15(7-6-14(13)19)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: SIYWRZLDBOEGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164255762
• PubChem CID: 3396485

CALCULATED PROPERTIES

• Acid pKa: 3.4673543
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.85921425
• LogD (pH = 7.4): -2.2210674
• Log P: 1.1638228
• Molar Refractivity: 102.7225 cm^3
• Polarizability: 39.60824 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds