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

• ChemBase ID: 197446
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NCCC(=O)O)C)cc2)C)C
• Canonical SMILES: OC(=O)CCNC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C17H19NO6/c1-9-10(2)17(22)24-14-8-12(4-5-13(9)14)23-11(3)16(21)18-7-6-15(19)20/h4-5,8,11H,6-7H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: RBXKLBIDWLOQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253356
• PubChem CID: 3668440

CALCULATED PROPERTIES

• Acid pKa: 3.7713068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23080221
• LogD (pH = 7.4): -1.7762144
• Log P: 1.4991105
• Molar Refractivity: 84.7323 cm^3
• Polarizability: 32.90852 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds