1-[(4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl)-[(1-oxidanyl-1-oxidanylidene-propan-2-yl)sulfanyl-phenyl-methyl]amino]piperazine-2-carboxylic acid

Systemtic Name: 1-[(4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl)-[(1-oxidanyl-1-oxidanylidene-propan-2-yl)sulfanyl-phenyl-methyl]amino]piperazine-2-carboxylic acid Openeye Name: 1-[(1-carboxy-3-methyl-butyl)-[(2-hydroxy-1-methyl-2-oxo-ethyl)sulfanyl-phenyl-methyl]amino]piperazine-2-carboxylic acid CAS Name: 1-[(1-hydroxy-4-methyl-1-oxopentan-2-yl)-[[(1-hydroxy-1-oxopropan-2-yl)thio]-phenylmethyl]amino]-2-piperazinecarboxylic acid IUPAC Name: 1-[(1-hydroxy-4-methyl-1-oxopentan-2-yl)-[(1-hydroxy-1-oxopropan-2-yl)sulfanyl-phenylmethyl]amino]piperazine-2-carboxylic acid Traditional Name: 1-[(1-carboxy-3-methyl-butyl)-[[(2-hydroxy-2-keto-1-methyl-ethyl)thio]-phenyl-methyl]amino]piperazine-2-carboxylic acid Formula: C21H31N3O6S MolecularWeight: 453.55234

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)N(C(C1=CC=CC=C1)SC(C)C(=O)O)N2CCNCC2C(=O)O

Isomeric SMILES

CC(C)CC(C(=O)O)N(C(C1=CC=CC=C1)SC(C)C(=O)O)N2CCNCC2C(=O)O

InChI

InChI=1S/C21H31N3O6S/c1-13(2)11-16(20(27)28)24(23-10-9-22-12-17(23)21(29)30)18(31-14(3)19(25)26)15-7-5-4-6-8-15/h4-8,13-14,16-18,22H,9-12H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)