2-(2-methylpropanoylamino)-3-[(4-nitrophenyl)methylsulfanyl]-3-sulfanyl-propanoic acid

Systemtic Name: 2-(2-methylpropanoylamino)-3-[(4-nitrophenyl)methylsulfanyl]-3-sulfanyl-propanoic acid Openeye Name: 2-(2-methylpropanoylamino)-3-[(4-nitrophenyl)methylsulfanyl]-3-sulfanyl-propanoic acid CAS Name: 3-mercapto-2-[(2-methyl-1-oxopropyl)amino]-3-[(4-nitrophenyl)methylthio]propanoic acid IUPAC Name: 2-(2-methylpropanoylamino)-3-[(4-nitrophenyl)methylsulfanyl]-3-sulfanylpropanoic acid Traditional Name: 2-(isobutyrylamino)-3-mercapto-3-[(4-nitrobenzyl)thio]propionic acid Formula: C14H18N2O5S2 MolecularWeight: 358.43312

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC(C(S)SCC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC(C)C(=O)NC(C(S)SCC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C14H18N2O5S2/c1-8(2)12(17)15-11(13(18)19)14(22)23-7-9-3-5-10(6-4-9)16(20)21/h3-6,8,11,14,22H,7H2,1-2H3,(H,15,17)(H,18,19)