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

• ChemBase ID: 196087
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NC(C(=O)O)CCC)C)cc2)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H23NO6/c1-5-6-15(18(22)23)20-17(21)12(4)25-13-7-8-14-10(2)11(3)19(24)26-16(14)9-13/h7-9,12,15H,5-6H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: VLNIJXQNIVYZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251997
• PubChem CID: 3741082

CALCULATED PROPERTIES

• Acid pKa: 3.4188097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7283765
• LogD (pH = 7.4): -0.6001321
• Log P: 2.7979531
• Molar Refractivity: 93.6518 cm^3
• Polarizability: 36.568687 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds