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

• ChemBase ID: 183088
• 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)C(CC)C)C
• Canonical SMILES: CCC([C@H](C(=O)OC)NC(=O)COc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C19H23NO6/c1-5-11(2)18(19(23)24-4)20-16(21)10-25-13-6-7-14-12(3)8-17(22)26-15(14)9-13/h6-9,11,18H,5,10H2,1-4H3,(H,20,21)/t11?,18-/m1/s1
• InChIKey: YKWVIQPJNXTICW-KKIBXBACSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238998
• PubChem CID: 16395612

CALCULATED PROPERTIES

• Acid pKa: 11.754716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.344505
• LogD (pH = 7.4): 2.3444881
• Log P: 2.3445053
• Molar Refractivity: 94.0415 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