ethyl (2R)-2-[2-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]-3-sulfanyl-propanoate

Systemtic Name: ethyl (2R)-2-[2-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]-3-sulfanyl-propanoate Openeye Name: ethyl (2R)-2-[2-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]-3-sulfanyl-propanoate CAS Name: (2R)-3-mercapto-2-[[2-(5-methyl-4-nitro-1-pyrazolyl)-1-oxopropyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate Traditional Name: (2R)-3-mercapto-2-[2-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]propionic acid ethyl ester Formula: C12H18N4O5S MolecularWeight: 330.36012

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H18N4O5S/c1-4-21-12(18)9(6-22)14-11(17)8(3)15-7(2)10(5-13-15)16(19)20/h5,8-9,22H,4,6H2,1-3H3,(H,14,17)/t8?,9-/m0/s1