(2S)-2-{2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

• ChemBase ID: 204857
• Molecular Formular: C21H26N2O8
• Molecular Mass: 434.43974
• Monoisotopic Mass: 434.1689158
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O8/c1-10(2)19(20(26)27)23-18(25)9-22-17(24)7-13-11(3)12-6-15(29-4)16(30-5)8-14(12)31-21(13)28/h6,8,10,19H,7,9H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t19-/m0/s1
• InChIKey: LAQKJWXMPWDXOJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164260767
• PubChem CID: 1770605

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1643946
• LogD (pH = 7.4): -2.7271063
• Log P: 0.53298205
• Molar Refractivity: 108.477 cm^3
• Polarizability: 42.232155 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds