(2S)-2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid

• ChemBase ID: 216190
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C19H21NO6/c1-10(2)9-25-13-5-6-14-11(3)15(19(24)26-16(14)7-13)8-17(21)20-12(4)18(22)23/h5-7,12H,1,8-9H2,2-4H3,(H,20,21)(H,22,23)/t12-/m0/s1
• InChIKey: LWPLFJDPIBIWJC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164272100
• PubChem CID: 8015904

CALCULATED PROPERTIES

• Acid pKa: 3.2813413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31749627
• LogD (pH = 7.4): -1.5469339
• Log P: 1.8830525
• Molar Refractivity: 93.6594 cm^3
• Polarizability: 36.321507 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