(2S)-3-methyl-2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase ID: 204758
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-10(2)19(20(26)27)23-16(24)8-22-17(25)9-29-14-6-11(3)7-15-18(14)12(4)13(5)21(28)30-15/h6-7,10,19H,8-9H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t19-/m0/s1
• InChIKey: ZAZDLDVEMXGJLX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)butanoic acid

Database IDs

• PubChem SID: 164260668
• PubChem CID: 1770281

CALCULATED PROPERTIES

• Acid pKa: 3.589603
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.34765467
• LogD (pH = 7.4): -1.7889141
• Log P: 1.5577312
• Molar Refractivity: 106.8732 cm^3
• Polarizability: 41.435886 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