1-[2-[oxidanyl(4-phenylbutyl)phosphoryl]ethanoyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid

Systemtic Name: 1-[2-[oxidanyl(4-phenylbutyl)phosphoryl]ethanoyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid Openeye Name: 1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid CAS Name: 1-[2-[hydroxy(4-phenylbutyl)phosphoryl]-1-oxoethyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid IUPAC Name: 1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid Traditional Name: 1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid Formula: C22H26NO5P MolecularWeight: 415.419301

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Descriptors Computed from Structure

Canonical SMILES:

C1CNC(C2=CC=CC=C21)(C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O

Isomeric SMILES

C1CNC(C2=CC=CC=C21)(C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O

InChI

InChI=1S/C22H26NO5P/c24-20(16-29(27,28)15-7-6-10-17-8-2-1-3-9-17)22(21(25)26)19-12-5-4-11-18(19)13-14-23-22/h1-5,8-9,11-12,23H,6-7,10,13-16H2,(H,25,26)(H,27,28)