ethyl (2R)-2-[2-(5-methyl-3-nitro-pyrazol-1-yl)butanoylamino]-3-sulfanyl-propanoate

Systemtic Name: ethyl (2R)-2-[2-(5-methyl-3-nitro-pyrazol-1-yl)butanoylamino]-3-sulfanyl-propanoate Openeye Name: ethyl (2R)-2-[2-(5-methyl-3-nitro-pyrazol-1-yl)butanoylamino]-3-sulfanyl-propanoate CAS Name: (2R)-3-mercapto-2-[[2-(5-methyl-3-nitro-1-pyrazolyl)-1-oxobutyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-sulfanylpropanoate Traditional Name: (2R)-3-mercapto-2-[2-(5-methyl-3-nitro-pyrazol-1-yl)butanoylamino]propionic acid ethyl ester Formula: C13H20N4O5S MolecularWeight: 344.3867

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H20N4O5S/c1-4-10(16-8(3)6-11(15-16)17(20)21)12(18)14-9(7-23)13(19)22-5-2/h6,9-10,23H,4-5,7H2,1-3H3,(H,14,18)/t9-,10?/m0/s1