propan-2-yl 3-[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoylamino]-3-(2-nitrophenyl)propanoate

Systemtic Name: propan-2-yl 3-[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoylamino]-3-(2-nitrophenyl)propanoate Openeye Name: isopropyl 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(2-nitrophenyl)propanoate CAS Name: 3-[[2-(1,3-benzoxazol-2-ylthio)-1-oxoethyl]amino]-3-(2-nitrophenyl)propanoic acid propan-2-yl ester IUPAC Name: propan-2-yl 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(2-nitrophenyl)propanoate Traditional Name: 3-[[2-(1,3-benzoxazol-2-ylthio)acetyl]amino]-3-(2-nitrophenyl)propionic acid isopropyl ester Formula: C21H21N3O6S MolecularWeight: 443.47294

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)CC(C1=CC=CC=C1[N+](=O)[O-])NC(=O)CSC2=NC3=CC=CC=C3O2

Isomeric SMILES

CC(C)OC(=O)CC(C1=CC=CC=C1[N+](=O)[O-])NC(=O)CSC2=NC3=CC=CC=C3O2

InChI

InChI=1S/C21H21N3O6S/c1-13(2)29-20(26)11-16(14-7-3-5-9-17(14)24(27)28)22-19(25)12-31-21-23-15-8-4-6-10-18(15)30-21/h3-10,13,16H,11-12H2,1-2H3,(H,22,25)