O1-tert-butyl O6-methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxy-phenyl)sulfonyl-amino]hexanedioate

Systemtic Name: O1-tert-butyl O6-methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxy-phenyl)sulfonyl-amino]hexanedioate Openeye Name: O1-tert-butyl O6-methyl (2R)-2-[(4-benzyloxy-2-nitro-phenyl)sulfonyl-(2-bromoethyl)amino]hexanedioate CAS Name: (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]hexanedioic acid O1-tert-butyl ester O6-methyl ester IUPAC Name: 1-O-tert-butyl 6-O-methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]hexanedioate Traditional Name: (2R)-2-[(4-benzoxy-2-nitro-phenyl)sulfonyl-(2-bromoethyl)amino]adipic acid O1-tert-butyl ester O6-methyl ester Formula: C26H33BrN2O9S MolecularWeight: 629.51722

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(CCCC(=O)OC)N(CCBr)S(=O)(=O)C1=C(C=C(C=C1)OCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)[C@@H](CCCC(=O)OC)N(CCBr)S(=O)(=O)C1=C(C=C(C=C1)OCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C26H33BrN2O9S/c1-26(2,3)38-25(31)21(11-8-12-24(30)36-4)28(16-15-27)39(34,35)23-14-13-20(17-22(23)29(32)33)37-18-19-9-6-5-7-10-19/h5-7,9-10,13-14,17,21H,8,11-12,15-16,18H2,1-4H3/t21-/m1/s1