2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase ID: 201088
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCC)C)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-7-15(19(23)24)21-18(22)13(5)26-16-9-8-14-10(2)11(3)20(25)27-17(14)12(16)4/h8-9,13,15H,6-7H2,1-5H3,(H,21,22)(H,23,24)
• InChIKey: RTDPOGLPMCJFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC Traditional name: 2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}pentanoic acid

Database IDs

• PubChem SID: 164256998
• PubChem CID: 3501948

CALCULATED PROPERTIES

• Acid pKa: 3.5403361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3585107
• LogD (pH = 7.4): -0.051568773
• Log P: 3.3113744
• Molar Refractivity: 98.693 cm^3
• Polarizability: 38.32848 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