2-(aminomethyl)propanedioate; butane; 4-methylbenzenesulfonate

Systemtic Name: 2-(aminomethyl)propanedioate; butane; 4-methylbenzenesulfonate Openeye Name: 2-(aminomethyl)propanedioate; butane; 4-methylbenzenesulfonate CAS Name: 2-(aminomethyl)propanedioate; butane; 4-methylbenzenesulfonate IUPAC Name: 2-(aminomethyl)propanedioate; butane; 4-methylbenzenesulfonate Traditional Name: 2-(aminomethyl)malonate; n-butane; tosylate Formula: C15H22NO7S-3 MolecularWeight: 360.40268

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8O3S.C4H7NO4.C4H10/c1-6-2-4-7(5-3-6)11(8,9)10;5-1-2(3(6)7)4(8)9;1-3-4-2/h2-5H,1H3,(H,8,9,10);2H,1,5H2,(H,6,7)(H,8,9);3-4H2,1-2H3/p-3