methyl (2S)-4-methylsulfanyl-2-[(3-pyrrolidin-1-ylsulfonylphenyl)carbonylamino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[(3-pyrrolidin-1-ylsulfonylphenyl)carbonylamino]butanoate Openeye Name: methyl (2S)-4-methylsulfanyl-2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[oxo-[3-(1-pyrrolidinylsulfonyl)phenyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate Traditional Name: (2S)-4-(methylthio)-2-[(3-pyrrolidinosulfonylbenzoyl)amino]butyric acid methyl ester Formula: C17H24N2O5S2 MolecularWeight: 400.51286

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCC2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCC2

InChI

InChI=1S/C17H24N2O5S2/c1-24-17(21)15(8-11-25-2)18-16(20)13-6-5-7-14(12-13)26(22,23)19-9-3-4-10-19/h5-7,12,15H,3-4,8-11H2,1-2H3,(H,18,20)/t15-/m0/s1