(2S)-3-methyl-2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase ID: 206867
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-10(2)18(20(26)27)23-16(24)8-22-17(25)9-29-15-7-6-14-11(3)12(4)21(28)30-19(14)13(15)5/h6-7,10,18H,8-9H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t18-/m0/s1
• InChIKey: KUEHKSIHFJBNGY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)butanoic acid

Database IDs

• PubChem SID: 164262777
• PubChem CID: 1777429

CALCULATED PROPERTIES

• Acid pKa: 3.6115973
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.32643792
• LogD (pH = 7.4): -1.7812334
• Log P: 1.5577312
• Molar Refractivity: 106.8732 cm^3
• Polarizability: 41.43582 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