5-[bis(azanyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]pentanoic acid trihydrate

Systemtic Name: 5-[bis(azanyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]pentanoic acid trihydrate Openeye Name: 5-guanidino-2-(p-tolylsulfonylamino)pentanoic acid trihydrate CAS Name: 5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoic acid trihydrate IUPAC Name: 5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoic acid trihydrate Traditional Name: 5-guanidino-2-(tosylamino)valeric acid trihydrate Formula: C13H26N4O7S MolecularWeight: 382.43314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)O.O.O.O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)O.O.O.O

InChI

InChI=1S/C13H20N4O4S.3H2O/c1-9-4-6-10(7-5-9)22(20,21)17-11(12(18)19)3-2-8-16-13(14)15;;;/h4-7,11,17H,2-3,8H2,1H3,(H,18,19)(H4,14,15,16);3*1H2