3-[methoxycarbonyl-[N'-(2-nitro-5-propylsulfanyl-phenyl)carbamimidoyl]amino]-2-methyl-propanoic acid

Systemtic Name: 3-[methoxycarbonyl-[N'-(2-nitro-5-propylsulfanyl-phenyl)carbamimidoyl]amino]-2-methyl-propanoic acid Openeye Name: 3-[methoxycarbonyl-[N'-(2-nitro-5-propylsulfanyl-phenyl)carbamimidoyl]amino]-2-methyl-propanoic acid CAS Name: 3-[[amino-[2-nitro-5-(propylthio)phenyl]iminomethyl]-methoxycarbonylamino]-2-methylpropanoic acid IUPAC Name: 3-[methoxycarbonyl-[N'-(2-nitro-5-propylsulfanylphenyl)carbamimidoyl]amino]-2-methylpropanoic acid Traditional Name: 3-[carbomethoxy-[N'-[2-nitro-5-(propylthio)phenyl]amidino]amino]-2-methyl-propionic acid Formula: C16H22N4O6S MolecularWeight: 398.43408

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=CC(=C(C=C1)[N+](=O)[O-])N=C(N)N(CC(C)C(=O)O)C(=O)OC

Isomeric SMILES

CCCSC1=CC(=C(C=C1)[N+](=O)[O-])N=C(N)N(CC(C)C(=O)O)C(=O)OC

InChI

InChI=1S/C16H22N4O6S/c1-4-7-27-11-5-6-13(20(24)25)12(8-11)18-15(17)19(16(23)26-3)9-10(2)14(21)22/h5-6,8,10H,4,7,9H2,1-3H3,(H2,17,18)(H,21,22)