3-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 202020
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCCC(=O)O)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C18H21NO6/c1-10-12-4-6-14(24-3)11(2)17(12)25-18(23)13(10)5-7-15(20)19-9-8-16(21)22/h4,6H,5,7-9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: XFDHVUOUAMOFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257930
• PubChem CID: 1762836

CALCULATED PROPERTIES

• Acid pKa: 3.8360817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1326939
• LogD (pH = 7.4): -1.7107693
• Log P: 1.5346799
• Molar Refractivity: 90.0624 cm^3
• Polarizability: 34.666798 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