[5-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methyl 2-acetamido-3-methyl-3-(4-nitrooxybutanoylsulfanyl)butanoate

Systemtic Name: [5-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methyl 2-acetamido-3-methyl-3-(4-nitrooxybutanoylsulfanyl)butanoate Openeye Name: [5-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]methyl 2-acetamido-3-methyl-3-(4-nitrooxybutanoylsulfanyl)butanoate CAS Name: 2-acetamido-3-methyl-3-[(4-nitrooxy-1-oxobutyl)thio]butanoic acid [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl ester IUPAC Name: [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-acetamido-3-methyl-3-(4-nitrooxybutanoylsulfanyl)butanoate Traditional Name: 2-acetamido-3-methyl-3-(4-nitrooxybutanoylthio)butyric acid [5-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-hydroxy-benzyl] ester Formula: C24H37N3O9S MolecularWeight: 543.63028

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C(=O)OCC1=C(C=CC(=C1)C(CNC(C)(C)C)O)O)C(C)(C)SC(=O)CCCO[N+](=O)[O-]

Isomeric SMILES

CC(=O)NC(C(=O)OCC1=C(C=CC(=C1)C(CNC(C)(C)C)O)O)C(C)(C)SC(=O)CCCO[N+](=O)[O-]

InChI

InChI=1S/C24H37N3O9S/c1-15(28)26-21(24(5,6)37-20(31)8-7-11-36-27(33)34)22(32)35-14-17-12-16(9-10-18(17)29)19(30)13-25-23(2,3)4/h9-10,12,19,21,25,29-30H,7-8,11,13-14H2,1-6H3,(H,26,28)