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

Systemtic Name: 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]sulfanylethanoic acid Openeye Name: 2-[5-(tert-butoxycarbonylamino)-4-nitro-2-(2-phenylethynyl)phenyl]sulfanylacetic acid CAS Name: 2-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-nitro-2-(2-phenylethynyl)phenyl]thio]acetic acid IUPAC Name: 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]sulfanylacetic acid Traditional Name: 2-[[5-(tert-butoxycarbonylamino)-4-nitro-2-(2-phenylethynyl)phenyl]thio]acetic acid Formula: C21H20N2O6S MolecularWeight: 428.4583

Click to see the large picture

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+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)NC1=C(C=C(C(=C1)SCC(=O)O)C#CC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O6S/c1-21(2,3)29-20(26)22-16-12-18(30-13-19(24)25)15(11-17(16)23(27)28)10-9-14-7-5-4-6-8-14/h4-8,11-12H,13H2,1-3H3,(H,22,26)(H,24,25)