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

• ChemBase ID: 185058
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C16H17NO6/c1-9-7-15(20)23-13-8-11(3-4-12(9)13)22-10(2)16(21)17-6-5-14(18)19/h3-4,7-8,10H,5-6H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: LJRLLGVCKZHEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240968
• PubChem CID: 4522316

CALCULATED PROPERTIES

• Acid pKa: 3.7739851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6237652
• LogD (pH = 7.4): -2.1705766
• Log P: 1.10356
• Molar Refractivity: 80.3752 cm^3
• Polarizability: 31.081114 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds