(2S)-2-[[(tert-Butoxy)carbonyl](methyl)amino]-3-methylbutanoic acid

Name: (2S)-2-[[(tert-Butoxy)carbonyl](methyl)amino]-3-methylbutanoic acid
Brand: ChemScene
Availability: InStock
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CAS No. 45170-31-8
Cat. No. CS-W008976
Purity≥97%
MDL No.MFCD00038760

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(2S)-2-[[(tert-Butoxy)carbonyl](methyl)amino]-3-methylbutanoic acid|CS-W008976

Structure of 45170-31-8

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General Information

CAS No. 45170-31-8
Cat. No. CS-W008976
Purity ≥97%
MDL No. MFCD00038760
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₂₁NO₄
Molecular Weight None
Synonym(s) N-tert-Butoxycarbonyl-N-methyl-L-valine; N-tert-Butoxycarbonyl-N-methylvaline
SMILES CC(C)[C@@H](C(O)=O)N(C(OC(C)(C)C)=O)C

Description

This chiral building block features a protected amino acid scaffold with a tert-butoxycarbonyl (Boc) group and a methylamino side chain, enabling straightforward deprotection and functionalization. The (2S)-configuration ensures stereochemical fidelity in peptide synthesis, while the branched isovaleryl side chain imparts steric stability and solubility under standard conditions.

Application

(2S)-2-[[(tert-Butoxy)carbonyl](methyl)amino]-3-methylbutanoic acid serves as a versatile chiral building block for peptide synthesis and medicinal chemistry campaigns. Its tert-butyl ester functionality enables orthogonal protection, while the methyl-substituted β-amino acid scaffold facilitates efficient coupling reactions and structural diversity in macrocyclic and peptidomimetic architectures. The compound exhibits excellent bench stability and simplifies purification through standard acid-labile deprotection protocols.

Synthesis

Route1
- In-stock
  
  13734-41-3
- 74-88-4
- ~99%
- In-stock
  
  45170-31-8
References
- Bronner, Sarah M.; Goetz, Adam E.; Garg, Neil K. Journal of the American Chemical Society, 2011 , vol. 133, # 11 p. 3832 - 3835
Route2
- In-stock
  
  13734-41-3
- 77-78-1
- ~92%
- In-stock
  
  45170-31-8
References
- Prashad, Mahavir; Har, Denis; Hu, Bin; Kim, Hong-Yong; Repic, Oljan; Blacklock, Thomas J Organic letters, 2003 , vol. 5, # 2 p. 125 - 128
Route3
- 172096-96-7
- ~93%
- In-stock
  
  45170-31-8
References
- Reddy, G. Vidyasagar; Iyengar Chemistry Letters, 1999 , # 4 p. 299 - 300

Safety Information

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GHS Pictogram : N/A	GHS No : N/A
Signal Word : N/A	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

TPSA 66.84
LogP 1.9625
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 3

Other Classifications

Bioactive Molecules Peptides

Life Science Amino Acids and their Derivatives Valine and derivatives

Chemical Biology Peptide Chemistry Amino Acid Derivatives

Chemical Biology Pharmaceutical Development and Drug Discovery Research Reagents Peptide Chemistry Amino Acid Derivatives

Chemical Biology Pharmaceutical Development and Drug Discovery Research Reagents Peptide Chemistry Unnatural Amino Acid Derivatives

Chemical Biology Pharmaceutical Development and Drug Discovery Research Peptide Chemistry Amino Acid Derivatives

Chemical Biology Pharmaceutical Development and Drug Discovery Research Peptide Chemistry Unnatural Amino Acid Derivatives

Biochemistry Biochemicals and Reagents Amino Acids N-Protected Amino Acids

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(2S)-2-[[(tert-Butoxy)carbonyl](methyl)amino]-3-methylbutanoic acid

CAS No. 45170-31-8

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