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

• ChemBase ID: 182790
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@@H](C(=O)OC)CC(C)C)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)COc1ccc2c(c1)oc(=O)cc2C)CC(C)C
• InChI: InChI=1S/C19H23NO6/c1-11(2)7-15(19(23)24-4)20-17(21)10-25-13-5-6-14-12(3)8-18(22)26-16(14)9-13/h5-6,8-9,11,15H,7,10H2,1-4H3,(H,20,21)/t15-/m1/s1
• InChIKey: QVMDAAMLBMFLLB-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238700
• PubChem CID: 1562541

CALCULATED PROPERTIES

• Acid pKa: 11.781312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2665513
• LogD (pH = 7.4): 2.2665355
• Log P: 2.2665515
• Molar Refractivity: 94.1185 cm^3
• Polarizability: 36.813904 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds