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

Systemtic Name: ethyl (2R)-2-[[1-(1-adamantyl)-4-nitro-pyrazol-3-yl]carbonylamino]-3-sulfanyl-propanoate Openeye Name: ethyl (2R)-2-[[1-(1-adamantyl)-4-nitro-pyrazole-3-carbonyl]amino]-3-sulfanyl-propanoate CAS Name: (2R)-2-[[[1-(1-adamantyl)-4-nitro-3-pyrazolyl]-oxomethyl]amino]-3-mercaptopropanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-3-sulfanylpropanoate Traditional Name: (2R)-2-[[1-(1-adamantyl)-4-nitro-pyrazole-3-carbonyl]amino]-3-mercapto-propionic acid ethyl ester Formula: C19H26N4O5S MolecularWeight: 422.49854

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CS)NC(=O)C1=NN(C=C1[N+](=O)[O-])C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CCOC(=O)[C@H](CS)NC(=O)C1=NN(C=C1[N+](=O)[O-])C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C19H26N4O5S/c1-2-28-18(25)14(10-29)20-17(24)16-15(23(26)27)9-22(21-16)19-6-11-3-12(7-19)5-13(4-11)8-19/h9,11-14,29H,2-8,10H2,1H3,(H,20,24)/t11?,12?,13?,14-,19?/m0/s1