2-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]acetic acid

• ChemBase ID: 187701
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C10H11NO5/c1-5-3-8(14)16-6(2)9(5)10(15)11-4-7(12)13/h3H,4H2,1-2H3,(H,11,15)(H,12,13)
• InChIKey: DUQAJVIOAPTEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]acetic acid
• IUPAC Traditional name: [(2,4-dimethyl-6-oxopyran-3-yl)formamido]acetic acid

Database IDs

• PubChem SID: 164243611
• PubChem CID: 933515

CALCULATED PROPERTIES

• Acid pKa: 3.6525145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3242383
• LogD (pH = 7.4): -3.8030624
• Log P: -0.47877288
• Molar Refractivity: 54.9993 cm^3
• Polarizability: 20.580664 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds