3-(2,2-dimethylbutanoylsulfanyl)-2-(12-nitrooxydodecanoylamino)propanoic acid

Systemtic Name: 3-(2,2-dimethylbutanoylsulfanyl)-2-(12-nitrooxydodecanoylamino)propanoic acid Openeye Name: 3-(2,2-dimethylbutanoylsulfanyl)-2-(12-nitrooxydodecanoylamino)propanoic acid CAS Name: 3-[(2,2-dimethyl-1-oxobutyl)thio]-2-[(12-nitrooxy-1-oxododecyl)amino]propanoic acid IUPAC Name: 3-(2,2-dimethylbutanoylsulfanyl)-2-(12-nitrooxydodecanoylamino)propanoic acid Traditional Name: 3-(2,2-dimethylbutanoylthio)-2-(12-nitrooxydodecanoylamino)propionic acid Formula: C21H38N2O7S MolecularWeight: 462.60062

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)SCC(C(=O)O)NC(=O)CCCCCCCCCCCO[N+](=O)[O-]

Isomeric SMILES

CCC(C)(C)C(=O)SCC(C(=O)O)NC(=O)CCCCCCCCCCCO[N+](=O)[O-]

InChI

InChI=1S/C21H38N2O7S/c1-4-21(2,3)20(27)31-16-17(19(25)26)22-18(24)14-12-10-8-6-5-7-9-11-13-15-30-23(28)29/h17H,4-16H2,1-3H3,(H,22,24)(H,25,26)