Description

N-[(2S)-4-[3-(2-aminocyclopropyl)phenoxy]-1-(benzylamino)-1-oxobutan-2-yl]benzamide;hydrochloride (CAS No. 1196052-98-8) is a high-purity synthetic organic compound with the molecular formula C₂₇H₃₀ClN₃O₃. This chiral benzamide derivative features a cyclopropylamine moiety and a benzyl-protected amide group, making it a valuable intermediate for pharmaceutical research and drug discovery. The hydrochloride salt form enhances stability and solubility for experimental applications. With a molecular weight of 480.01 g/mol, this compound is supplied as a white to off-white solid with ≥95% purity (HPLC). Suitable for use in medicinal chemistry, kinase inhibition studies, and peptidomimetic design, it is packaged under inert gas to ensure long-term integrity. Store at -20°C in a tightly sealed container.

Properties

• CAS Number: 1196052-98-8
• Complexity: 630
• IUPAC Name: N-[(1S)-3-[3-(2-aminocyclopropyl)phenoxy]-1-(benzylcarbamoyl)propyl]benzamide;hydrochloride
• InChI: InChI=1S/C27H29N3O3.ClH/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19;/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31);1H/t23?,24?,25-;/m0./s1
• InChI Key: PIDNCMVGQXYHNF-OXHQXHLQSA-N
• Exact Mass: 479.1975695
• Molecular Formula: C27H30ClN3O3
• Molecular Weight: 480.0
• SMILES: C1C(C1N)C2=CC(=CC=C2)OCC[C@@H](C(=O)NCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4.Cl
• Topological: 93.5
• Monoisotopic Mass: 479.1975695
• Synonyms: 1196052-98-8, Benzamide, N-[(1S)-3-[3-(2-aminocyclopropyl)phenoxy]-1-[[(phenylmethyl)amino]carbonyl]propyl]-, hydrochloride (1:1), N-((2S)-4-(3-(2-aminocyclopropyl)phenoxy)-1-(benzylamino)-1-oxobutan-2-yl)benzamide hydrochloride

Application

This compound serves as a key building block in the synthesis of biologically active molecules targeting protein-protein interactions. Researchers utilize it in kinase inhibitor development due to its structural resemblance to ATP-competitive binding motifs. Its chiral center and cyclopropyl group make it valuable for studying conformational restriction in drug design. The hydrochloride salt is particularly useful in solubility-dependent assays.

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