ethyl (2R)-2-[[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]carbonylamino]-3-sulfanyl-propanoate

Systemtic Name: ethyl (2R)-2-[[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]carbonylamino]-3-sulfanyl-propanoate Openeye Name: ethyl (2R)-2-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-sulfanyl-propanoate CAS Name: (2R)-3-mercapto-2-[[[1-[(2-nitrophenoxy)methyl]-3-pyrazolyl]-oxomethyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate Traditional Name: (2R)-3-mercapto-2-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]propionic acid ethyl ester Formula: C16H18N4O6S MolecularWeight: 394.40232

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CS)NC(=O)C1=NN(C=C1)COC2=CC=CC=C2[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)[C@H](CS)NC(=O)C1=NN(C=C1)COC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C16H18N4O6S/c1-2-25-16(22)12(9-27)17-15(21)11-7-8-19(18-11)10-26-14-6-4-3-5-13(14)20(23)24/h3-8,12,27H,2,9-10H2,1H3,(H,17,21)/t12-/m0/s1