2-azanylbutanedioate; 4-methylbenzenesulfonate; phenethylbenzene

Systemtic Name: 2-azanylbutanedioate; 4-methylbenzenesulfonate; phenethylbenzene Openeye Name: 2-aminobutanedioate; 4-methylbenzenesulfonate; phenethylbenzene CAS Name: 2-aminobutanedioate; 4-methylbenzenesulfonate; phenethylbenzene IUPAC Name: 2-aminobutanedioate; 4-methylbenzenesulfonate; phenethylbenzene Traditional Name: 2-aminosuccinate; phenethylbenzene; tosylate Formula: C25H26NO7S-3 MolecularWeight: 484.54144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)CCC2=CC=CC=C2.C(C(C(=O)[O-])N)C(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)CCC2=CC=CC=C2.C(C(C(=O)[O-])N)C(=O)[O-]

InChI

InChI=1S/C14H14.C7H8O3S.C4H7NO4/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10;5-2(4(8)9)1-3(6)7/h1-10H,11-12H2;2-5H,1H3,(H,8,9,10);2H,1,5H2,(H,6,7)(H,8,9)/p-3