N-(Methoxycarbonyl)-L-tert-leucine - ≥97% , CAS No.162537-11-3

CAS: 162537-11-3 Cat. No.: S587519 Molecular Weight: 189.21 EC Number: 605-292-9 PubChem CID: 11263950

GRADE & PURITY ≥97%

Synonyms

N-Methoxycarbonyl-L-tert-leucine | EN300-6347568 | MFCD07778455 | (S)-2-((Methoxycarbonyl)amino)-3,3-dimethylbutanoicacid | Atazanavir impurity K | PD196036 | HY-W001213 | ATAZANAVIR SULFATE IMPURITY K [EP IMPURITY] | AS-16159 | BCP04718 | LEEHHPPLIOFGSC-

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

(S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoic acid is a leucine derivative. 

Application：

N-(Methoxycarbonyl)-L-tert-leucine is a naturally occurring carboxylic acid that can be found in various organisms. The mechanisms of action for N-(Methoxycarbonyl)-L-tert-leucine vary depending on the specific application. In enantioselective synthesis, it serves as a chiral modifier, influencing the stereoselectivity of a reaction. In organic synthesis, it functions as a reagent, catalyzing reactions. Lastly, in protein stabilization, it acts as a stabilizer, preserving the structural integrity of proteins.

Specifications

Synonyms

N-Methoxycarbonyl-L-tert-leucine | EN300-6347568 | MFCD07778455 | (S)-2-((Methoxycarbonyl)amino)-3, 3-dimethylbutanoicacid | Atazanavir impurity K | PD196036 | HY-W001213 | ATAZANAVIR SULFATE IMPURITY K [EP IMPURITY] | AS-16159 | BCP04718 | LEEHHPPLIOFGSC-

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(C(=O)O)NC(=O)OC
• IUPAC Name: (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
• InChIKey: NWPRXAIYBULIEI-RXMQYKEDSA-N
• INCHI: 1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
• Isomeric SMILES: CC(C)(C)[C@@H](C(=O)O)NC(=O)OC
• Alternate CAS: 162537-11-3
• PubChem CID: 11263950
• Molecular Weight: 189.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Methyl-branched fatty acids Methylcarbamates Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Valine or derivatives - Branched fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Methylcarbamate - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 107-110° C
• Molecular Weight: 189.210 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 189.1 Da
• Monoisotopic Mass: 189.1 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1