(S)-5-Amino-2-((R)-2-chloropropanamido)-5-oxopentanoic acid - ≥97% , CAS No.159141-33-0

CAS: 159141-33-0 Cat. No.: A728311 Molecular Weight: 236.66 PubChem CID: 15225752

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(=O)NC(CCC(=O)N)C(=O)O)Cl
• IUPAC Name: (2S)-5-amino-2-[[(2R)-2-chloropropanoyl]amino]-5-oxopentanoic acid
• InChIKey: JAKFXLPGGKWCLJ-UHNVWZDZSA-N
• INCHI: 1S/C8H13ClN2O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5+/m1/s1
• Isomeric SMILES: C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)Cl
• PubChem CID: 15225752
• Molecular Weight: 236.66

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 Glutamine 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: Glutamine and derivatives
• Alternative Parents: N-acyl-L-glutamines Halogenated fatty acids Fatty amides Secondary carboxylic acid amides Primary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Glutamine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-l-glutamine - Halogenated fatty acid - Fatty amide - Fatty acid - Fatty acyl - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alkyl chloride - Organochloride - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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

• Molecular Weight: 236.650 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 236.056 Da
• Monoisotopic Mass: 236.056 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 269.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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