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

• ChemBase ID: 195333
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCC(=O)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C17H19NO6/c1-3-11-8-16(21)24-14-9-12(4-5-13(11)14)23-10(2)17(22)18-7-6-15(19)20/h4-5,8-10H,3,6-7H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: WALOXTDZLGTBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251243
• PubChem CID: 3823102

CALCULATED PROPERTIES

• Acid pKa: 3.772531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18060134
• LogD (pH = 7.4): -1.7266536
• Log P: 1.5481287
• Molar Refractivity: 84.9762 cm^3
• Polarizability: 32.90863 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