2-(3,5-dimethylphenoxy)ethyl 4-methylsulfanyl-2-[(3-nitrophenyl)carbonylamino]butanoate

Systemtic Name: 2-(3,5-dimethylphenoxy)ethyl 4-methylsulfanyl-2-[(3-nitrophenyl)carbonylamino]butanoate Openeye Name: 2-(3,5-dimethylphenoxy)ethyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate CAS Name: 4-(methylthio)-2-[[(3-nitrophenyl)-oxomethyl]amino]butanoic acid 2-(3,5-dimethylphenoxy)ethyl ester IUPAC Name: 2-(3,5-dimethylphenoxy)ethyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate Traditional Name: 4-(methylthio)-2-[(3-nitrobenzoyl)amino]butyric acid 2-(3,5-dimethylphenoxy)ethyl ester Formula: C22H26N2O6S MolecularWeight: 446.51664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OCCOC(=O)C(CCSC)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=CC(=C1)OCCOC(=O)C(CCSC)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C

InChI

InChI=1S/C22H26N2O6S/c1-15-11-16(2)13-19(12-15)29-8-9-30-22(26)20(7-10-31-3)23-21(25)17-5-4-6-18(14-17)24(27)28/h4-6,11-14,20H,7-10H2,1-3H3,(H,23,25)