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

• ChemBase ID: 207064
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-5-13-8-18(26)30-20-12(4)15(7-6-14(13)20)29-10-17(25)22-9-16(24)23-19(11(2)3)21(27)28/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,27,28)/t19-/m0/s1
• InChIKey: IOBJJQIMUJFINJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262974
• PubChem CID: 1777922

CALCULATED PROPERTIES

• Acid pKa: 3.6118984
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.2771292
• LogD (pH = 7.4): -1.7321084
• Log P: 1.6067493
• Molar Refractivity: 107.1171 cm^3
• Polarizability: 41.435936 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds