[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] (2S)-2-(aminocarbonylamino)-4-methylsulfanyl-butanoate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] (2S)-2-(aminocarbonylamino)-4-methylsulfanyl-butanoate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] (2S)-4-methylsulfanyl-2-ureido-butanoate CAS Name: (2S)-2-(carbamoylamino)-4-(methylthio)butanoic acid [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate Traditional Name: (2S)-4-(methylthio)-2-ureido-butyric acid [(1R)-2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C17H23N3O6S MolecularWeight: 397.44602

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C(CCSC)NC(=O)N

Isomeric SMILES

C[C@H](C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)[C@H](CCSC)NC(=O)N

InChI

InChI=1S/C17H23N3O6S/c1-10(26-16(22)12(5-6-27-2)20-17(18)23)15(21)19-8-11-3-4-13-14(7-11)25-9-24-13/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,19,21)(H3,18,20,23)/t10-,12+/m1/s1