4-ethanoylsulfanyl-2-[[2-(4-nitrophenyl)ethylcarbamoylamino]methyl]butanoic acid

Systemtic Name: 4-ethanoylsulfanyl-2-[[2-(4-nitrophenyl)ethylcarbamoylamino]methyl]butanoic acid Openeye Name: 4-acetylsulfanyl-2-[[2-(4-nitrophenyl)ethylcarbamoylamino]methyl]butanoic acid CAS Name: 4-(acetylthio)-2-[[[[2-(4-nitrophenyl)ethylamino]-oxomethyl]amino]methyl]butanoic acid IUPAC Name: 4-acetylsulfanyl-2-[[2-(4-nitrophenyl)ethylcarbamoylamino]methyl]butanoic acid Traditional Name: 4-(acetylthio)-2-[[2-(4-nitrophenyl)ethylcarbamoylamino]methyl]butyric acid Formula: C16H21N3O6S MolecularWeight: 383.41944

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC(CNC(=O)NCCC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC(=O)SCCC(CNC(=O)NCCC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C16H21N3O6S/c1-11(20)26-9-7-13(15(21)22)10-18-16(23)17-8-6-12-2-4-14(5-3-12)19(24)25/h2-5,13H,6-10H2,1H3,(H,21,22)(H2,17,18,23)