N-tert-butylpiperazine-2-carboxamide; 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid

Systemtic Name: N-tert-butylpiperazine-2-carboxamide; 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid Openeye Name: N-tert-butylpiperazine-2-carboxamide; 3-methyl-2-(p-tolylsulfonylamino)butanoic acid CAS Name: N-tert-butyl-2-piperazinecarboxamide; 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid IUPAC Name: N-tert-butylpiperazine-2-carboxamide; 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid Traditional Name: N-tert-butylpiperazine-2-carboxamide; 3-methyl-2-(tosylamino)butyric acid Formula: C21H36N4O5S MolecularWeight: 456.59934

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)C)C(=O)O.CC(C)(C)NC(=O)C1CNCCN1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)C)C(=O)O.CC(C)(C)NC(=O)C1CNCCN1

InChI

InChI=1S/C12H17NO4S.C9H19N3O/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-9(3)5-7-10;1-9(2,3)12-8(13)7-6-10-4-5-11-7/h4-8,11,13H,1-3H3,(H,14,15);7,10-11H,4-6H2,1-3H3,(H,12,13)