phenyl 3-[methoxycarbonyl-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]-4-(3-methylbutanoylamino)benzenesulfonate

Systemtic Name: phenyl 3-[methoxycarbonyl-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]-4-(3-methylbutanoylamino)benzenesulfonate Openeye Name: phenyl 3-[methoxycarbonyl-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]-4-(3-methylbutanoylamino)benzenesulfonate CAS Name: 3-[[(Z)-amino(methoxycarbonylimino)methyl]-methoxycarbonylamino]-4-[(3-methyl-1-oxobutyl)amino]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-[methoxycarbonyl-[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]-4-(3-methylbutanoylamino)benzenesulfonate Traditional Name: 3-[carbomethoxy-[(Z)-N'-carbomethoxyamidino]amino]-4-(isovalerylamino)benzenesulfonic acid phenyl ester Formula: C22H26N4O8S MolecularWeight: 506.52884

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N(C(=NC(=O)OC)N)C(=O)OC

Isomeric SMILES

CC(C)CC(=O)NC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N(/C(=N\C(=O)OC)/N)C(=O)OC

InChI

InChI=1S/C22H26N4O8S/c1-14(2)12-19(27)24-17-11-10-16(35(30,31)34-15-8-6-5-7-9-15)13-18(17)26(22(29)33-4)20(23)25-21(28)32-3/h5-11,13-14H,12H2,1-4H3,(H,24,27)(H2,23,25,28)