methyl (2S)-4-aminocarbonylsulfanyl-2-azanyl-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]butanoate

Systemtic Name: methyl (2S)-4-aminocarbonylsulfanyl-2-azanyl-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]butanoate Openeye Name: methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-carbamoylsulfanyl-butanoate CAS Name: (2S)-2-amino-3-[[3-(1,3-benzodioxol-5-yl)-1-oxopropoxy]amino]-4-(carbamoylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-carbamoylsulfanylbutanoate Traditional Name: (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-(carbamoylthio)butyric acid methyl ester Formula: C16H21N3O7S MolecularWeight: 399.41884

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C(CSC(=O)N)NOC(=O)CCC1=CC2=C(C=C1)OCO2)N

Isomeric SMILES

COC(=O)[C@H](C(CSC(=O)N)NOC(=O)CCC1=CC2=C(C=C1)OCO2)N

InChI

InChI=1S/C16H21N3O7S/c1-23-15(21)14(17)10(7-27-16(18)22)19-26-13(20)5-3-9-2-4-11-12(6-9)25-8-24-11/h2,4,6,10,14,19H,3,5,7-8,17H2,1H3,(H2,18,22)/t10?,14-/m0/s1