methyl 2-{[(tert-butoxy)carbonyl]({[4-(2-cyanophenyl)phenyl]methyl})amino}-3-nitrobenzoate

• ChemBase ID: 165229
• Molecular Formular: C27H25N3O6
• Molecular Mass: 487.5039
• Monoisotopic Mass: 487.17433554
• SMILES: c1cc(c(c(c1)C(=O)OC)N(Cc1ccc(cc1)c1ccccc1C#N)C(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cccc(c1N(C(=O)OC(C)(C)C)Cc1ccc(cc1)c1ccccc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C27H25N3O6/c1-27(2,3)36-26(32)29(24-22(25(31)35-4)10-7-11-23(24)30(33)34)17-18-12-14-19(15-13-18)21-9-6-5-8-20(21)16-28/h5-15H,17H2,1-4H3
• InChIKey: PUMUDLJJTIMDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(tert-butoxy)carbonyl]({[4-(2-cyanophenyl)phenyl]methyl})amino}-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-[(tert-butoxycarbonyl)({[4-(2-cyanophenyl)phenyl]methyl})amino]-3-nitrobenzoate
• Synonyms: Methyl 2-[N-(tert-Butoxycarbonyl)-N-[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate; 2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl][(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoic Acid Methyl Ester

Database IDs

• CAS Number: 139481-38-2
• PubChem SID: 162259362
• PubChem CID: 10874596

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.919529
• LogD (pH = 7.4): 5.919529
• Log P: 5.919529
• Molar Refractivity: 134.2865 cm^3
• Polarizability: 51.91294 Å^3
• Polar Surface Area: 125.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - C988325

Intermediate in the synthesis of nonpeptide angiotensin II receptor antagonists.

REFERENCES

• Kubo, K. et al.; J. Med. Chem. 36, 2182 (1993)