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

Systemtic Name: 2-[[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-oxidanyl-butanoic acid Openeye Name: 2-[[6-(3-tert-butoxycarbonyl-4-cyano-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-hydroxy-butanoic acid CAS Name: 2-[[6-[4-cyano-3-[(2-methylpropan-2-yl)oxy-oxomethyl]phenoxy]-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]-3-hydroxybutanoic acid IUPAC Name: 2-[[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-hydroxybutanoic acid Traditional Name: 2-[[6-(3-tert-butoxycarbonyl-4-cyano-phenoxy)-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]-3-hydroxy-butyric acid Formula: C21H23N5O8S MolecularWeight: 505.50102

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)O)NC1=C(C(=NC(=N1)SC)OC2=CC(=C(C=C2)C#N)C(=O)OC(C)(C)C)[N+](=O)[O-])O

Isomeric SMILES

CC(C(C(=O)O)NC1=C(C(=NC(=N1)SC)OC2=CC(=C(C=C2)C#N)C(=O)OC(C)(C)C)[N+](=O)[O-])O

InChI

InChI=1S/C21H23N5O8S/c1-10(27)14(18(28)29)23-16-15(26(31)32)17(25-20(24-16)35-5)33-12-7-6-11(9-22)13(8-12)19(30)34-21(2,3)4/h6-8,10,14,27H,1-5H3,(H,28,29)(H,23,24,25)