2-azanyl-3-[1-(4-methylphenyl)-2-nitro-ethyl]sulfanyl-propanoic acid

Systemtic Name: 2-azanyl-3-[1-(4-methylphenyl)-2-nitro-ethyl]sulfanyl-propanoic acid Openeye Name: 2-amino-3-[2-nitro-1-(p-tolyl)ethyl]sulfanyl-propanoic acid CAS Name: 2-amino-3-[[1-(4-methylphenyl)-2-nitroethyl]thio]propanoic acid IUPAC Name: 2-amino-3-[1-(4-methylphenyl)-2-nitroethyl]sulfanylpropanoic acid Traditional Name: 2-amino-3-[[2-nitro-1-(p-tolyl)ethyl]thio]propionic acid Formula: C12H16N2O4S MolecularWeight: 284.33144

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C[N+](=O)[O-])SCC(C(=O)O)N

Isomeric SMILES

CC1=CC=C(C=C1)C(C[N+](=O)[O-])SCC(C(=O)O)N

InChI

InChI=1S/C12H16N2O4S/c1-8-2-4-9(5-3-8)11(6-14(17)18)19-7-10(13)12(15)16/h2-5,10-11H,6-7,13H2,1H3,(H,15,16)