3-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 198596
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NCCC(=O)O)C)C)C
• Canonical SMILES: OC(=O)CCNC(=O)C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C18H21NO6/c1-9-7-13(24-12(4)17(22)19-6-5-15(20)21)16-10(2)11(3)18(23)25-14(16)8-9/h7-8,12H,5-6H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: VAYCDPIEDBVKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164254506
• PubChem CID: 5150612

CALCULATED PROPERTIES

• Acid pKa: 3.7423265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25461978
• LogD (pH = 7.4): -1.2753904
• Log P: 2.012532
• Molar Refractivity: 89.7735 cm^3
• Polarizability: 34.66621 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