2-[[4-[1-(2-carboxyethylsulfanyl)-2-nitro-ethyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 2-[[4-[1-(2-carboxyethylsulfanyl)-2-nitro-ethyl]phenyl]carbonylamino]propanoic acid Openeye Name: 2-[[4-[1-(2-carboxyethylsulfanyl)-2-nitro-ethyl]benzoyl]amino]propanoic acid CAS Name: 2-[[[4-[1-(2-carboxyethylthio)-2-nitroethyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 2-[[4-[1-(2-carboxyethylsulfanyl)-2-nitroethyl]benzoyl]amino]propanoic acid Traditional Name: 2-[[4-[1-(2-carboxyethylthio)-2-nitro-ethyl]benzoyl]amino]propionic acid Formula: C15H18N2O7S MolecularWeight: 370.37762

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H18N2O7S/c1-9(15(21)22)16-14(20)11-4-2-10(3-5-11)12(8-17(23)24)25-7-6-13(18)19/h2-5,9,12H,6-8H2,1H3,(H,16,20)(H,18,19)(H,21,22)