3-[[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]carbonyloxy]-2-methyl-3-sulfanyl-butanoic acid

Systemtic Name: 3-[[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]carbonyloxy]-2-methyl-3-sulfanyl-butanoic acid Openeye Name: 3-[4-(2-benzyloxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carbonyl]oxy-2-methyl-3-sulfanyl-butanoic acid CAS Name: 3-[[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]-oxomethoxy]-3-mercapto-2-methylbutanoic acid IUPAC Name: 3-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methyl-3-sulfanylbutanoic acid Traditional Name: 3-[4-(2-benzoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carbonyl]oxy-3-mercapto-2-methyl-butyric acid Formula: C26H28N2O7S MolecularWeight: 512.57472

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2OCC3=CC=CC=C3)C(=O)OC(C)(C(C)C(=O)O)S

Isomeric SMILES

CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2OCC3=CC=CC=C3)C(=O)OC(C)(C(C)C(=O)O)S

InChI

InChI=1S/C26H28N2O7S/c1-15(24(29)30)26(4,36)35-25(31)21-16(2)27-17(3)23(28(32)33)22(21)19-12-8-9-13-20(19)34-14-18-10-6-5-7-11-18/h5-13,15,22,27,36H,14H2,1-4H3,(H,29,30)