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

Systemtic Name: 3-[[N'-(5-ethylsulfanyl-2-nitro-phenyl)carbamimidoyl]-methoxycarbonyl-amino]propanoic acid Openeye Name: 3-[[N'-(5-ethylsulfanyl-2-nitro-phenyl)carbamimidoyl]-methoxycarbonyl-amino]propanoic acid CAS Name: 3-[[amino-[5-(ethylthio)-2-nitrophenyl]iminomethyl]-methoxycarbonylamino]propanoic acid IUPAC Name: 3-[[N'-(5-ethylsulfanyl-2-nitrophenyl)carbamimidoyl]-methoxycarbonylamino]propanoic acid Traditional Name: 3-[carbomethoxy-[N'-[5-(ethylthio)-2-nitro-phenyl]amidino]amino]propionic acid Formula: C14H18N4O6S MolecularWeight: 370.38092

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=CC(=C(C=C1)[N+](=O)[O-])N=C(N)N(CCC(=O)O)C(=O)OC

Isomeric SMILES

CCSC1=CC(=C(C=C1)[N+](=O)[O-])N=C(N)N(CCC(=O)O)C(=O)OC

InChI

InChI=1S/C14H18N4O6S/c1-3-25-9-4-5-11(18(22)23)10(8-9)16-13(15)17(14(21)24-2)7-6-12(19)20/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16)(H,19,20)