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

Systemtic Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-mercapto-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[3-(1,3-benzodioxol-5-yl)-2-(mercaptomethyl)propanoyl]amino]-4-methyl-valeric acid Formula: C17H23NO5S MolecularWeight: 353.43322

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23NO5S/c1-10(2)5-13(17(20)21)18-16(19)12(8-24)6-11-3-4-14-15(7-11)23-9-22-14/h3-4,7,10,12-13,24H,5-6,8-9H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-/m0/s1