methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoate

• ChemBase ID: 183639
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@@H](C(=O)OC)C(C)C)C
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H21NO6/c1-10(2)17(18(22)23-4)19-15(20)9-24-12-5-6-13-11(3)7-16(21)25-14(13)8-12/h5-8,10,17H,9H2,1-4H3,(H,19,20)/t17-/m1/s1
• InChIKey: HVHUPLKHSHAJIC-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoate
• IUPAC Traditional name: methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}butanoate

Database IDs

• PubChem SID: 164239549
• PubChem CID: 1770962

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.695298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8999363
• LogD (pH = 7.4): 1.899917
• Log P: 1.8999366
• Molar Refractivity: 89.4405 cm^3
• Polarizability: 34.982025 Å^3
• Polar Surface Area: 90.93 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds