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

• ChemBase ID: 200211
• Molecular Formular: C19H21NO8
• Molecular Mass: 391.37194
• Monoisotopic Mass: 391.12671664
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C19H21NO8/c1-10-12-4-6-14(27-3)11(2)18(12)28-19(26)13(10)5-7-15(21)20(8-16(22)23)9-17(24)25/h4,6H,5,7-9H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: GFVVQXMXSKBQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256121
• PubChem CID: 3824351

CALCULATED PROPERTIES

• Acid pKa: 3.0199428
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2537677
• LogD (pH = 7.4): -5.8133473
• Log P: 0.9993265
• Molar Refractivity: 96.3443 cm^3
• Polarizability: 37.127796 Å^3
• Polar Surface Area: 130.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds