2-[2-(phenylmethyl)-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

Systemtic Name: 2-[2-(phenylmethyl)-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid Openeye Name: 2-(2-benzyl-3-sulfanyl-propanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid CAS Name: 2-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid IUPAC Name: 2-(2-benzyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid Traditional Name: 2-(2-benzyl-3-mercapto-propanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid Formula: C20H21NO3S MolecularWeight: 355.45064

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C2=CC=CC=C21)C(=O)O)C(=O)C(CC3=CC=CC=C3)CS

Isomeric SMILES

C1CN(C(C2=CC=CC=C21)C(=O)O)C(=O)C(CC3=CC=CC=C3)CS

InChI

InChI=1S/C20H21NO3S/c22-19(16(13-25)12-14-6-2-1-3-7-14)21-11-10-15-8-4-5-9-17(15)18(21)20(23)24/h1-9,16,18,25H,10-13H2,(H,23,24)