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

Systemtic Name: (3S)-2-[(3-butoxy-3-oxidanylidene-propyl)-propan-2-yl-carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-[(3-butoxy-3-oxo-propyl)-isopropyl-carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[[(3-butoxy-3-oxopropyl)-propan-2-ylamino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-[(3-butoxy-3-oxopropyl)-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-[(3-butoxy-3-keto-propyl)-isopropyl-carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C21H30N2O5 MolecularWeight: 390.4733

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N2O5/c1-4-5-12-28-19(24)10-11-22(15(2)3)21(27)23-14-17-9-7-6-8-16(17)13-18(23)20(25)26/h6-9,15,18H,4-5,10-14H2,1-3H3,(H,25,26)/t18-/m0/s1