Description

(S)-2-((tert-Butoxycarbonyl)amino)-2-(4,4-difluorocyclohexyl)acetic acid (CAS: 394735-65-0) is a high-purity chiral building block widely utilized in pharmaceutical research and fine chemical synthesis. With the molecular formula C₁₃H₂₁F₂NO₄, this compound features a stereospecific (S)-configuration and a tert-butoxycarbonyl (Boc) protecting group, making it ideal for peptide coupling and medicinal chemistry applications. The 4,4-difluorocyclohexyl moiety enhances metabolic stability and lipophilicity, crucial for drug design. This product is supplied as a white to off-white crystalline powder with ≥95% HPLC purity, ensuring consistency for sensitive reactions. It is compatible with standard organic solvents such as DMF, DMSO, and dichloromethane. Store under inert conditions at 2-8°C to maintain stability.

Properties

• CAS Number: 394735-65-0
• Complexity: 369
• IUPAC Name: (2S)-2-(tert-butoxycarbonylamino)-2-(4,4-difluorocyclohexyl)acetic acid
• InChI: InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-9(10(17)18)8-4-6-13(14,15)7-5-8/h8-9H,4-7H2,1-3H3,(H,16,19)(H,17,18)/t9-/m0/s1
• InChI Key: JALIUBZVGPQDJB-VIFPVBQESA-N
• Exact Mass: 293.14386448
• Molecular Formula: C13H21F2NO4
• Molecular Weight: 293.31
• SMILES: CC(C)(C)OC(=O)N[C@@H](C1CCC(CC1)(F)F)C(=O)O
• Topological: 75.6
• Monoisotopic Mass: 293.14386448
• Synonyms: 394735-65-0, (S)-2-((tert-Butoxycarbonyl)amino)-2-(4,4-difluorocyclohexyl)acetic acid, (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(4,4-difluorocyclohexyl)acetic acid, (2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid, MFCD28501990, SCHEMBL8356484, JALIUBZVGPQDJB-VIFPVBQESA-N, AKOS027252919, AS-72365, DB-406187, CS-0058773, P14953, (S)-tert-Butoxycarbonylamino-(4,4-difluoro-cyclohexyl)-acetic acid, (S)-2-((tert-Butoxycarbonyl)amino)-2-(4,4-difluorocyclohexyl)aceticacid, (alphaS)-alpha-[[tert-Butyloxycarbonyl]amino]-4,4-difluoro-cyclohexaneacetic acid, Cyclohexaneacetic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4,4-difluoro-, (alphaS)-

This compound serves as a key intermediate in the synthesis of bioactive molecules, particularly protease inhibitors and peptidomimetics. Its Boc-protected amino acid structure enables efficient incorporation into peptide chains while maintaining chirality. Researchers leverage its difluorocyclohexyl group to modulate pharmacokinetic properties in drug candidates. Suitable for solid-phase peptide synthesis (SPPS) and fragment-based drug discovery.

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