ethyl (2R)-2-[2-(3-methoxy-4-nitro-pyrazol-1-yl)propanoylamino]-3-sulfanyl-propanoate

Systemtic Name: ethyl (2R)-2-[2-(3-methoxy-4-nitro-pyrazol-1-yl)propanoylamino]-3-sulfanyl-propanoate Openeye Name: ethyl (2R)-2-[2-(3-methoxy-4-nitro-pyrazol-1-yl)propanoylamino]-3-sulfanyl-propanoate CAS Name: (2R)-3-mercapto-2-[[2-(3-methoxy-4-nitro-1-pyrazolyl)-1-oxopropyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate Traditional Name: (2R)-3-mercapto-2-[2-(3-methoxy-4-nitro-pyrazol-1-yl)propanoylamino]propionic acid ethyl ester Formula: C12H18N4O6S MolecularWeight: 346.35952

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CS)NC(=O)C(C)N1C=C(C(=N1)OC)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)[C@H](CS)NC(=O)C(C)N1C=C(C(=N1)OC)[N+](=O)[O-]

InChI

InChI=1S/C12H18N4O6S/c1-4-22-12(18)8(6-23)13-10(17)7(2)15-5-9(16(19)20)11(14-15)21-3/h5,7-8,23H,4,6H2,1-3H3,(H,13,17)/t7?,8-/m0/s1