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

• ChemBase ID: 201725
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-9-11-3-5-13(19)10(2)16(11)24-17(23)12(9)4-6-14(20)18-8-7-15(21)22/h3,5,19H,4,6-8H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: HQESFGWLLUEBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257635
• PubChem CID: 5893068

CALCULATED PROPERTIES

• Acid pKa: 3.8371587
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.27834913
• LogD (pH = 7.4): -1.9167106
• Log P: 1.3887858
• Molar Refractivity: 85.5801 cm^3
• Polarizability: 32.769493 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds