3-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 198613
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCC(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C22H29NO6/c1-4-5-6-7-8-17-14(2)16-9-10-18(15(3)21(16)29-22(17)27)28-13-19(24)23-12-11-20(25)26/h9-10H,4-8,11-13H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: NISJYFXYLUHDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164254523
• PubChem CID: 1752951

CALCULATED PROPERTIES

• Acid pKa: 3.609557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7804731
• LogD (pH = 7.4): 0.3269303
• Log P: 3.666611
• Molar Refractivity: 108.2846 cm^3
• Polarizability: 41.99562 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds