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

Systemtic Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]pentanoic acid Openeye Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]pentanoic acid CAS Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-mercapto-1-oxopropyl]amino]pentanoic acid IUPAC Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pentanoic acid Traditional Name: (2S)-2-[[3-(1,3-benzodioxol-5-yl)-2-(mercaptomethyl)propanoyl]amino]valeric acid Formula: C16H21NO5S MolecularWeight: 339.40664

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21NO5S/c1-2-3-12(16(19)20)17-15(18)11(8-23)6-10-4-5-13-14(7-10)22-9-21-13/h4-5,7,11-12,23H,2-3,6,8-9H2,1H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1