(3S)-2-[(3-butoxy-3-oxidanylidene-propyl)-ethyl-carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3S)-2-[(3-butoxy-3-oxidanylidene-propyl)-ethyl-carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-[(3-butoxy-3-oxo-propyl)-ethyl-carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[[(3-butoxy-3-oxopropyl)-ethylamino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-[(3-butoxy-3-oxopropyl)-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-[(3-butoxy-3-keto-propyl)-ethyl-carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C20H28N2O5 MolecularWeight: 376.44672

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)CCN(CC)C(=O)N1CC2=CC=CC=C2CC1C(=O)O

Isomeric SMILES

CCCCOC(=O)CCN(CC)C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O

InChI

InChI=1S/C20H28N2O5/c1-3-5-12-27-18(23)10-11-21(4-2)20(26)22-14-16-9-7-6-8-15(16)13-17(22)19(24)25/h6-9,17H,3-5,10-14H2,1-2H3,(H,24,25)/t17-/m0/s1