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

• ChemBase ID: 205545
• Molecular Formular: C21H26N2O8
• Molecular Mass: 434.43974
• Monoisotopic Mass: 434.1689158
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O8/c1-10(2)17(20(26)27)23-16(25)9-22-15(24)8-13-11(3)12-6-7-14(29-4)19(30-5)18(12)31-21(13)28/h6-7,10,17H,8-9H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t17-/m0/s1
• InChIKey: RMQHYTWVRFBXPD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261455
• PubChem CID: 1773638

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: 42.2345 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