(2S)-2-(2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

• ChemBase ID: 206903
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)18(19(25)26)22-16(23)8-21-17(24)9-28-13-5-6-14-11(3)12(4)20(27)29-15(14)7-13/h5-7,10,18H,8-9H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t18-/m0/s1
• InChIKey: YSOMCYDDGKUNHH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164262813
• PubChem CID: 1777533

CALCULATED PROPERTIES

• Acid pKa: 3.5972235
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8537264
• LogD (pH = 7.4): -2.2997055
• Log P: 1.0443097
• Molar Refractivity: 101.832 cm^3
• Polarizability: 39.67936 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds