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

Systemtic Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-mercapto-1-oxopropyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[3-(1,3-benzodioxol-5-yl)-2-(mercaptomethyl)propanoyl]amino]-3-phenyl-propionic acid Formula: C20H21NO5S MolecularWeight: 387.44944

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CC(CS)C(=O)NC(CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CC(CS)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C20H21NO5S/c22-19(21-16(20(23)24)9-13-4-2-1-3-5-13)15(11-27)8-14-6-7-17-18(10-14)26-12-25-17/h1-7,10,15-16,27H,8-9,11-12H2,(H,21,22)(H,23,24)/t15?,16-/m0/s1