2-[2-[[1-ethoxy-1-oxidanylidene-4-(phenylsulfonyl)butan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-[2-[[1-ethoxy-1-oxidanylidene-4-(phenylsulfonyl)butan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-[2-[[3-(benzenesulfonyl)-1-ethoxycarbonyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[2-[[4-(benzenesulfonyl)-1-ethoxy-1-oxobutan-2-yl]amino]-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-[2-[[4-(benzenesulfonyl)-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[2-[(3-besyl-1-carbethoxy-propyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C25H30N2O7S MolecularWeight: 502.5799

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCS(=O)(=O)C1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O

Isomeric SMILES

CCOC(=O)C(CCS(=O)(=O)C1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O

InChI

InChI=1S/C25H30N2O7S/c1-3-34-25(31)21(13-14-35(32,33)20-11-5-4-6-12-20)26-17(2)23(28)27-16-19-10-8-7-9-18(19)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)