3-phenylpropanoyl 2-(tert-butylsulfonylmethylamino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate

Systemtic Name: 3-phenylpropanoyl 2-(tert-butylsulfonylmethylamino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate Openeye Name: 3-phenylpropanoyl 2-(tert-butylsulfonylmethylamino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate CAS Name: 2-(tert-butylsulfonylmethylamino)-3-[1-(2,4-dinitrophenyl)-4-imidazolyl]propanoic acid (1-oxo-3-phenylpropyl) ester IUPAC Name: 3-phenylpropanoyl 2-(tert-butylsulfonylmethylamino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate Traditional Name: 2-(tert-butylsulfonylmethylamino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propionic acid hydrocinnamoyl ester Formula: C26H29N5O9S MolecularWeight: 587.60156

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)S(=O)(=O)CNC(CC1=CN(C=N1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC(=O)CCC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)S(=O)(=O)CNC(CC1=CN(C=N1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C26H29N5O9S/c1-26(2,3)41(38,39)17-28-21(25(33)40-24(32)12-9-18-7-5-4-6-8-18)13-19-15-29(16-27-19)22-11-10-20(30(34)35)14-23(22)31(36)37/h4-8,10-11,14-16,21,28H,9,12-13,17H2,1-3H3