[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-(tert-butoxycarbonylamino)propanoate CAS Name: 3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate Traditional Name: 3-(tert-butoxycarbonylamino)propionic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C18H23N3O5S MolecularWeight: 393.45732

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CCNC(=O)OC(C)(C)C

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CCNC(=O)OC(C)(C)C

InChI

InChI=1S/C18H23N3O5S/c1-12-9-13(27-11-19)5-6-14(12)21-15(22)10-25-16(23)7-8-20-17(24)26-18(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,20,24)(H,21,22)