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

• ChemBase ID: 201092
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-10-12-4-3-11(23-2)9-14(12)24-17(22)13(10)5-6-15(19)18-8-7-16(20)21/h3-4,9H,5-8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: MKRPZTCLKSRKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257002
• PubChem CID: 1759013

CALCULATED PROPERTIES

• Acid pKa: 3.8321571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64990413
• LogD (pH = 7.4): -2.2260697
• Log P: 1.0212585
• Molar Refractivity: 85.0212 cm^3
• Polarizability: 32.90919 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