(2S)-2-{2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

• ChemBase ID: 205044
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-10(2)19(20(26)27)23-17(25)9-22-16(24)8-13-12(4)18-14(29-5)6-11(3)7-15(18)30-21(13)28/h6-7,10,19H,8-9H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t19-/m0/s1
• InChIKey: SKDKSCVWVPKERD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164260954
• PubChem CID: 1771740

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.49330187
• LogD (pH = 7.4): -2.0560117
• Log P: 1.2040747
• Molar Refractivity: 107.055 cm^3
• Polarizability: 41.436306 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