Methyl Boc-L-Pyroglutamate - ≥98% , CAS No.108963-96-8

CAS: 108963-96-8 Cat. No.: M124462 Molecular Weight: 243.26 EC Number: 600-890-6

GRADE & PURITY ≥98%

Synonyms

EN300-209244 | (2S)-5-Oxo-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester | MFCD06809720 | N-(tert-Butoxycarbonyl)-L-pyroglutamic Acid Methyl Ester | SCHEMBL540990 | Methyl (2S)-1-(tert-butoxycarbonyl)pyroglutamate | (S)-1-tert-butyl 2

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

EN300-209244 | (2S)-5-Oxo-pyrrolidine-1, 2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester | MFCD06809720 | N-(tert-Butoxycarbonyl)-L-pyroglutamic Acid Methyl Ester | SCHEMBL540990 | Methyl (2S)-1-(tert-butoxycarbonyl)pyroglutamate | (S)-1-tert-butyl 2

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C(CCC1=O)C(=O)OC
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
• InChIKey: FNTAOUUEQHKLIU-ZETCQYMHSA-N
• INCHI: 1S/C11H17NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7H,5-6H2,1-4H3/t7-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1[C@@H](CCC1=O)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 243.26
• Reaxy-Rn: 10068192
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10068192&ln=

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Proline and derivatives Pyrrolidine carboxylic acids Oxoprolines Pyrrolidine-2-ones Methyl esters Dicarboximides Carbamate esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 2-pyrrolidone - Pyrrolidone - Dicarboximide - Methyl ester - Carbamic acid ester - Pyrrolidine - Carboxylic acid ester - Lactam - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Moisture sensitive,heat sensitive,light sensitive
• Specific Rotation[α]: -32° (C=1,CHCl3)
• Melt Point(°C): 68-72°C
• Molecular Weight: 243.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 243.111 Da
• Monoisotopic Mass: 243.111 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 344.000
• 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