5-cyano-5-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexane-1-carboxylic acid

Systemtic Name: 5-cyano-5-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexane-1-carboxylic acid Openeye Name: 2-[2-(tert-butoxycarbonylamino)ethylamino]-5-cyano-5-(o-tolyl)cyclohexanecarboxylic acid CAS Name: 5-cyano-5-(2-methylphenyl)-2-[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethylamino]-1-cyclohexanecarboxylic acid IUPAC Name: 5-cyano-5-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclohexane-1-carboxylic acid Traditional Name: 2-[2-(tert-butoxycarbonylamino)ethylamino]-5-cyano-5-(o-tolyl)cyclohexanecarboxylic acid Formula: C22H31N3O4 MolecularWeight: 401.49924

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2(CCC(C(C2)C(=O)O)NCCNC(=O)OC(C)(C)C)C#N

Isomeric SMILES

CC1=CC=CC=C1C2(CCC(C(C2)C(=O)O)NCCNC(=O)OC(C)(C)C)C#N

InChI

InChI=1S/C22H31N3O4/c1-15-7-5-6-8-17(15)22(14-23)10-9-18(16(13-22)19(26)27)24-11-12-25-20(28)29-21(2,3)4/h5-8,16,18,24H,9-13H2,1-4H3,(H,25,28)(H,26,27)