Linatine , CAS No.10139-06-7

CAS: 10139-06-7 Cat. No.: L1297230 Molecular Weight: 259.26 PubChem CID: 160920

Storage

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Specifications

Storage

Room temperature

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Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)NC(=O)CCC(C(=O)O)N)C(=O)O
• IUPAC Name: (2R)-1-[[(4S)-4-amino-4-carboxybutanoyl]amino]pyrrolidine-2-carboxylic acid
• InChIKey: KWWHDNLMGLRNRN-NKWVEPMBSA-N
• INCHI: 1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1
• Isomeric SMILES: C1C[C@@H](N(C1)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O
• Alternate CAS: 10139-06-7
• PubChem CID: 160920
• MeSH Entry Terms: 1-((N-gamma-Glu)-amino)-Pro;1-((N-gamma-L-glutamyl)-amino)-D-proline;linatine
• Molecular Weight: 259.26

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: Proline and derivatives L-alpha-amino acids Pyrrolidine carboxylic acids Heterocyclic fatty acids Dicarboxylic acids and derivatives Carboxylic acid hydrazides Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Glutamine or derivatives - Proline or derivatives - Alpha-amino acid - L-alpha-amino acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Heterocyclic fatty acid - Dicarboxylic acid or derivatives - Fatty acid - Fatty acyl - Pyrrolidine - Carboxylic acid hydrazide - Amino acid - Azacycle - Organoheterocyclic compound - Carboxylic acid - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Amine - Organic nitrogen compound - Aliphatic heteromonocyclic 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: carbohydrazide - pyrrolidinemonocarboxylic acid - D-proline derivative

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: 259.260 g/mol
• XLogP3: -5.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 259.117 Da
• Monoisotopic Mass: 259.117 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 346.000
• 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