4-(4-but-2-ynoxyphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-5-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-5-carboxylic acid Openeye Name: 1-tert-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-1,4-diazepane-5-carboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-5-carboxylic acid Traditional Name: 1-tert-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid Formula: C21H28N2O7S MolecularWeight: 452.52122

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCC2C(=O)O)C(=O)OC(C)(C)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCC2C(=O)O)C(=O)OC(C)(C)C

InChI

InChI=1S/C21H28N2O7S/c1-5-6-15-29-16-7-9-17(10-8-16)31(27,28)23-14-13-22(12-11-18(23)19(24)25)20(26)30-21(2,3)4/h7-10,18H,11-15H2,1-4H3,(H,24,25)