ethyl 3-[3-methylbutylcarbamoyl-(propanoylamino)amino]-4-phenylsulfanyl-butanoate

Systemtic Name: ethyl 3-[3-methylbutylcarbamoyl-(propanoylamino)amino]-4-phenylsulfanyl-butanoate Openeye Name: ethyl 3-[isopentylcarbamoyl-(propanoylamino)amino]-4-phenylsulfanyl-butanoate CAS Name: 3-[[(3-methylbutylamino)-oxomethyl]-(1-oxopropylamino)amino]-4-(phenylthio)butanoic acid ethyl ester IUPAC Name: ethyl 3-[3-methylbutylcarbamoyl-(propanoylamino)amino]-4-phenylsulfanylbutanoate Traditional Name: 3-[isoamylcarbamoyl(propionamido)amino]-4-(phenylthio)butyric acid ethyl ester Formula: C21H33N3O4S MolecularWeight: 423.56942

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NN(C(CC(=O)OCC)CSC1=CC=CC=C1)C(=O)NCCC(C)C

Isomeric SMILES

CCC(=O)NN(C(CC(=O)OCC)CSC1=CC=CC=C1)C(=O)NCCC(C)C

InChI

InChI=1S/C21H33N3O4S/c1-5-19(25)23-24(21(27)22-13-12-16(3)4)17(14-20(26)28-6-2)15-29-18-10-8-7-9-11-18/h7-11,16-17H,5-6,12-15H2,1-4H3,(H,22,27)(H,23,25)