2-[2-(cyclohexa-1,2,5-trien-1-ylcarbonylamino)ethanoylamino]-3-(phenylmethylsulfanyl)propanoic acid

Systemtic Name: 2-[2-(cyclohexa-1,2,5-trien-1-ylcarbonylamino)ethanoylamino]-3-(phenylmethylsulfanyl)propanoic acid Openeye Name: 3-benzylsulfanyl-2-[[2-(cyclohexa-1,2,5-triene-1-carbonylamino)acetyl]amino]propanoic acid CAS Name: 2-[[2-[[1-cyclohexa-1,2,5-trienyl(oxo)methyl]amino]-1-oxoethyl]amino]-3-(phenylmethylthio)propanoic acid IUPAC Name: 3-benzylsulfanyl-2-[[2-(cyclohexa-1,2,5-triene-1-carbonylamino)acetyl]amino]propanoic acid Traditional Name: 3-(benzylthio)-2-[[2-(cyclohexa-1,2,5-triene-1-carbonylamino)acetyl]amino]propionic acid Formula: C19H20N2O4S MolecularWeight: 372.4381

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CC(=C=C1)C(=O)NCC(=O)NC(CSCC2=CC=CC=C2)C(=O)O

Isomeric SMILES

C1C=CC(=C=C1)C(=O)NCC(=O)NC(CSCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C19H20N2O4S/c22-17(11-20-18(23)15-9-5-2-6-10-15)21-16(19(24)25)13-26-12-14-7-3-1-4-8-14/h1,3-9,16H,2,11-13H2,(H,20,23)(H,21,22)(H,24,25)