2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-oxidanyl-propanoic acid

Systemtic Name: 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-oxidanyl-propanoic acid Openeye Name: 2-[[6-(2-tert-butoxycarbonyl-5-cyano-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-hydroxy-propanoic acid CAS Name: 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxy-oxomethyl]phenoxy]-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]-3-hydroxypropanoic acid IUPAC Name: 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid Traditional Name: 2-[[6-(2-tert-butoxycarbonyl-5-cyano-phenoxy)-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]-3-hydroxy-propionic acid Formula: C20H21N5O8S MolecularWeight: 491.47444

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=C(C=C(C=C1)C#N)OC2=NC(=NC(=C2[N+](=O)[O-])NC(CO)C(=O)O)SC

Isomeric SMILES

CC(C)(C)OC(=O)C1=C(C=C(C=C1)C#N)OC2=NC(=NC(=C2[N+](=O)[O-])NC(CO)C(=O)O)SC

InChI

InChI=1S/C20H21N5O8S/c1-20(2,3)33-18(29)11-6-5-10(8-21)7-13(11)32-16-14(25(30)31)15(23-19(24-16)34-4)22-12(9-26)17(27)28/h5-7,12,26H,9H2,1-4H3,(H,27,28)(H,22,23,24)