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

• ChemBase ID: 198749
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCCC(=O)O)C)C)C
• Canonical SMILES: CC(C(=O)NCCC(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H21NO6/c1-9-10(2)18(23)25-16-11(3)14(6-5-13(9)16)24-12(4)17(22)19-8-7-15(20)21/h5-6,12H,7-8H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: GDFVDVBEXAIGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254659
• PubChem CID: 3763706

CALCULATED PROPERTIES

• Acid pKa: 3.7233276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23626296
• LogD (pH = 7.4): -1.2833923
• Log P: 2.012532
• Molar Refractivity: 89.7735 cm^3
• Polarizability: 34.66615 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