2-[4-azanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenyl]sulfanylethanoic acid

Systemtic Name: 2-[4-azanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenyl]sulfanylethanoic acid Openeye Name: 2-[4-amino-5-(tert-butoxycarbonylamino)-2-(2-phenylethynyl)phenyl]sulfanylacetic acid CAS Name: 2-[[4-amino-5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-2-(2-phenylethynyl)phenyl]thio]acetic acid IUPAC Name: 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenyl]sulfanylacetic acid Traditional Name: 2-[[4-amino-5-(tert-butoxycarbonylamino)-2-(2-phenylethynyl)phenyl]thio]acetic acid Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC1=C(C=C(C(=C1)SCC(=O)O)C#CC2=CC=CC=C2)N

Isomeric SMILES

CC(C)(C)OC(=O)NC1=C(C=C(C(=C1)SCC(=O)O)C#CC2=CC=CC=C2)N

InChI

InChI=1S/C21H22N2O4S/c1-21(2,3)27-20(26)23-17-12-18(28-13-19(24)25)15(11-16(17)22)10-9-14-7-5-4-6-8-14/h4-8,11-12H,13,22H2,1-3H3,(H,23,26)(H,24,25)