3-phenyl-2-[[4-(propanoylamino)-1-(sulfanylmethyl)cyclohexyl]carbonylamino]propanoic acid

Systemtic Name: 3-phenyl-2-[[4-(propanoylamino)-1-(sulfanylmethyl)cyclohexyl]carbonylamino]propanoic acid Openeye Name: 3-phenyl-2-[[4-(propanoylamino)-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]propanoic acid CAS Name: 2-[[[1-(mercaptomethyl)-4-(1-oxopropylamino)cyclohexyl]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: 3-phenyl-2-[[4-(propanoylamino)-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]propanoic acid Traditional Name: 2-[[1-(mercaptomethyl)-4-propionamido-cyclohexanecarbonyl]amino]-3-phenyl-propionic acid Formula: C20H28N2O4S MolecularWeight: 392.51232

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1CCC(CC1)(CS)C(=O)NC(CC2=CC=CC=C2)C(=O)O

Isomeric SMILES

CCC(=O)NC1CCC(CC1)(CS)C(=O)NC(CC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C20H28N2O4S/c1-2-17(23)21-15-8-10-20(13-27,11-9-15)19(26)22-16(18(24)25)12-14-6-4-3-5-7-14/h3-7,15-16,27H,2,8-13H2,1H3,(H,21,23)(H,22,26)(H,24,25)