8-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]octanoic acid

Systemtic Name: 8-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]octanoic acid Openeye Name: 8-[(2-benzyl-3-sulfanyl-propanoyl)amino]octanoic acid CAS Name: 8-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]octanoic acid IUPAC Name: 8-[(2-benzyl-3-sulfanylpropanoyl)amino]octanoic acid Traditional Name: 8-[(2-benzyl-3-mercapto-propanoyl)amino]caprylic acid Formula: C18H27NO3S MolecularWeight: 337.47688

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CS)C(=O)NCCCCCCCC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC(CS)C(=O)NCCCCCCCC(=O)O

InChI

InChI=1S/C18H27NO3S/c20-17(21)11-7-2-1-3-8-12-19-18(22)16(14-23)13-15-9-5-4-6-10-15/h4-6,9-10,16,23H,1-3,7-8,11-14H2,(H,19,22)(H,20,21)