3-[4-(2-tert-butyl-3-oxidanylidene-1,2-thiazol-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Systemtic Name: 3-[4-(2-tert-butyl-3-oxidanylidene-1,2-thiazol-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Openeye Name: 2-(tert-butoxycarbonylamino)-3-[4-(2-tert-butyl-3-oxo-isothiazol-5-yl)phenyl]propanoic acid CAS Name: 3-[4-(2-tert-butyl-3-oxo-5-isothiazolyl)phenyl]-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid IUPAC Name: 3-[4-(2-tert-butyl-3-oxo-1,2-thiazol-5-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Traditional Name: 2-(tert-butoxycarbonylamino)-3-[4-(2-tert-butyl-3-keto-4-isothiazolin-5-yl)phenyl]propionic acid Formula: C21H28N2O5S MolecularWeight: 420.52242

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N1C(=O)C=C(S1)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)OC(C)(C)C

Isomeric SMILES

CC(C)(C)N1C(=O)C=C(S1)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C21H28N2O5S/c1-20(2,3)23-17(24)12-16(29-23)14-9-7-13(8-10-14)11-15(18(25)26)22-19(27)28-21(4,5)6/h7-10,12,15H,11H2,1-6H3,(H,22,27)(H,25,26)