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

Systemtic Name: phenyl 3-[[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]-4-(3-methylbutanoylamino)benzenesulfonate Openeye Name: phenyl 3-[[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]-4-(3-methylbutanoylamino)benzenesulfonate CAS Name: 3-[[(Z)-amino(methoxycarbonylimino)methyl]amino]-4-[(3-methyl-1-oxobutyl)amino]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-[[(Z)-N'-methoxycarbonylcarbamimidoyl]amino]-4-(3-methylbutanoylamino)benzenesulfonate Traditional Name: 3-[[(Z)-N'-carbomethoxyamidino]amino]-4-(isovalerylamino)benzenesulfonic acid phenyl ester Formula: C20H24N4O6S MolecularWeight: 448.49276

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

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

InChI

InChI=1S/C20H24N4O6S/c1-13(2)11-18(25)22-16-10-9-15(12-17(16)23-19(21)24-20(26)29-3)31(27,28)30-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,22,25)(H3,21,23,24,26)