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

Systemtic Name: 3-[ethoxycarbonyl-[N'-(2-nitro-5-propylsulfanyl-phenyl)carbamimidoyl]amino]propanoic acid Openeye Name: 3-[ethoxycarbonyl-[N'-(2-nitro-5-propylsulfanyl-phenyl)carbamimidoyl]amino]propanoic acid CAS Name: 3-[[amino-[2-nitro-5-(propylthio)phenyl]iminomethyl]-ethoxycarbonylamino]propanoic acid IUPAC Name: 3-[ethoxycarbonyl-[N'-(2-nitro-5-propylsulfanylphenyl)carbamimidoyl]amino]propanoic acid Traditional Name: 3-[carbethoxy-[N'-[2-nitro-5-(propylthio)phenyl]amidino]amino]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(CCC(=O)O)C(=O)OCC

Isomeric SMILES

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

InChI

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