3-[(5-butylsulfanyl-2-nitro-phenyl)-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]propanoic acid

Systemtic Name: 3-[(5-butylsulfanyl-2-nitro-phenyl)-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]propanoic acid Openeye Name: 3-(5-butylsulfanyl-N-[(Z)-N'-methoxycarbonylcarbamimidoyl]-2-nitro-anilino)propanoic acid CAS Name: 3-[N-[(Z)-amino(methoxycarbonylimino)methyl]-5-(butylthio)-2-nitroanilino]propanoic acid IUPAC Name: 3-(5-butylsulfanyl-N-[(Z)-N'-methoxycarbonylcarbamimidoyl]-2-nitroanilino)propanoic acid Traditional Name: 3-[5-(butylthio)-N-[(Z)-N'-carbomethoxyamidino]-2-nitro-anilino]propionic acid Formula: C16H22N4O6S MolecularWeight: 398.43408

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=CC(=C(C=C1)[N+](=O)[O-])N(CCC(=O)O)C(=NC(=O)OC)N

Isomeric SMILES

CCCCSC1=CC(=C(C=C1)[N+](=O)[O-])N(CCC(=O)O)/C(=N\C(=O)OC)/N

InChI

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