ethyl (2R)-2-[2-(4-nitropyrazol-1-yl)butanoylamino]-3-sulfanyl-propanoate

Systemtic Name: ethyl (2R)-2-[2-(4-nitropyrazol-1-yl)butanoylamino]-3-sulfanyl-propanoate Openeye Name: ethyl (2R)-2-[2-(4-nitropyrazol-1-yl)butanoylamino]-3-sulfanyl-propanoate CAS Name: (2R)-3-mercapto-2-[[2-(4-nitro-1-pyrazolyl)-1-oxobutyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-[2-(4-nitropyrazol-1-yl)butanoylamino]-3-sulfanylpropanoate Traditional Name: (2R)-3-mercapto-2-[2-(4-nitropyrazol-1-yl)butanoylamino]propionic acid ethyl ester Formula: C12H18N4O5S MolecularWeight: 330.36012

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC(CS)C(=O)OCC)N1C=C(C=N1)[N+](=O)[O-]

Isomeric SMILES

CCC(C(=O)N[C@@H](CS)C(=O)OCC)N1C=C(C=N1)[N+](=O)[O-]

InChI

InChI=1S/C12H18N4O5S/c1-3-10(15-6-8(5-13-15)16(19)20)11(17)14-9(7-22)12(18)21-4-2/h5-6,9-10,22H,3-4,7H2,1-2H3,(H,14,17)/t9-,10?/m0/s1