methyl (2S)-2-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[4-(1,3-benzothiazol-2-yl)anilino]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino]-4-(methylthio)butyric acid methyl ester Formula: C20H21N3O3S2 MolecularWeight: 415.52904

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H21N3O3S2/c1-26-19(24)16(11-12-27-2)23-20(25)21-14-9-7-13(8-10-14)18-22-15-5-3-4-6-17(15)28-18/h3-10,16H,11-12H2,1-2H3,(H2,21,23,25)/t16-/m0/s1