4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylic acid

Systemtic Name: 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylic acid Openeye Name: 4-tert-butoxycarbonyl-1-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylic acid CAS Name: 1-[(E)-3-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-4-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-piperazinecarboxylic acid IUPAC Name: 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(E)-3-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-2-carboxylic acid Traditional Name: 4-tert-butoxycarbonyl-1-[(E)-3-(4-mercapto-3-nitro-phenyl)acryloyl]piperazine-2-carboxylic acid Formula: C19H23N3O7S MolecularWeight: 437.46682

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(C(C1)C(=O)O)C(=O)C=CC2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(C(C1)C(=O)O)C(=O)/C=C/C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C19H23N3O7S/c1-19(2,3)29-18(26)20-8-9-21(14(11-20)17(24)25)16(23)7-5-12-4-6-15(30)13(10-12)22(27)28/h4-7,10,14,30H,8-9,11H2,1-3H3,(H,24,25)/b7-5+