4-nitrooxybutyl 2-acetamido-3-(2-acetyloxyphenyl)carbonylsulfanyl-propanoate

Systemtic Name: 4-nitrooxybutyl 2-acetamido-3-(2-acetyloxyphenyl)carbonylsulfanyl-propanoate Openeye Name: 4-nitrooxybutyl 2-acetamido-3-(2-acetoxybenzoyl)sulfanyl-propanoate CAS Name: 2-acetamido-3-[[(2-acetyloxyphenyl)-oxomethyl]thio]propanoic acid 4-nitrooxybutyl ester IUPAC Name: 4-nitrooxybutyl 2-acetamido-3-(2-acetyloxybenzoyl)sulfanylpropanoate Traditional Name: 2-acetamido-3-[(2-acetoxybenzoyl)thio]propionic acid 4-nitrooxybutyl ester Formula: C18H22N2O9S MolecularWeight: 442.44028

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC(=O)C1=CC=CC=C1OC(=O)C)C(=O)OCCCCO[N+](=O)[O-]

Isomeric SMILES

CC(=O)NC(CSC(=O)C1=CC=CC=C1OC(=O)C)C(=O)OCCCCO[N+](=O)[O-]

InChI

InChI=1S/C18H22N2O9S/c1-12(21)19-15(17(23)27-9-5-6-10-28-20(25)26)11-30-18(24)14-7-3-4-8-16(14)29-13(2)22/h3-4,7-8,15H,5-6,9-11H2,1-2H3,(H,19,21)