(2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]-4-methylsulfinyl-butanoic acid

Systemtic Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]-4-methylsulfinyl-butanoic acid Openeye Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]-4-methylsulfinyl-butanoic acid CAS Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-mercapto-1-oxopropyl]amino]-4-methylsulfinylbutanoic acid IUPAC Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]-4-methylsulfinylbutanoic acid Traditional Name: (2S)-2-[[3-(1,3-benzodioxol-5-yl)-2-(mercaptomethyl)propanoyl]amino]-4-methylsulfinyl-butyric acid Formula: C16H21NO6S2 MolecularWeight: 387.47104

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)CCC(C(=O)O)NC(=O)C(CC1=CC2=C(C=C1)OCO2)CS

Isomeric SMILES

CS(=O)CC[C@@H](C(=O)O)NC(=O)C(CC1=CC2=C(C=C1)OCO2)CS

InChI

InChI=1S/C16H21NO6S2/c1-25(21)5-4-12(16(19)20)17-15(18)11(8-24)6-10-2-3-13-14(7-10)23-9-22-13/h2-3,7,11-12,24H,4-6,8-9H2,1H3,(H,17,18)(H,19,20)/t11?,12-,25?/m0/s1