Pyrraline - ≥98% , CAS No.74509-14-1

CAS: 74509-14-1 Cat. No.: P1045657 Molecular Weight: 254.28 PubChem CID: 122228

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO
• IUPAC Name: (2S)-2-amino-6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid
• InChIKey: VTYFITADLSVOAS-NSHDSACASA-N
• INCHI: 1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1
• Isomeric SMILES: C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO
• Alternate CAS: 74509-14-1
• PubChem CID: 122228
• MeSH Entry Terms: 2-amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acid;2-FHMPN;2-formyl-5-(hydroxymethyl)pyrrole-1-norleucine;pyrraline
• Molecular Weight: 254.28

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 acids
              • Level8 L-alpha-amino acids

• 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 - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Medium-chain fatty acids Amino fatty acids Aryl-aldehydes Heterocyclic fatty acids Hydroxy fatty acids Substituted pyrroles Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Primary alcohols Organic oxides Aromatic alcohols Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Aryl-aldehyde - Substituted pyrrole - Fatty acid - Fatty acyl - Heteroaromatic compound - Pyrrole - Amino acid - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Alcohol - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Aromatic alcohol - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Aldehyde - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• External Descriptors: non-proteinogenic L-alpha-amino acid - L-lysine derivative - pyrroles

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: 254.280 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 254.127 Da
• Monoisotopic Mass: 254.127 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 285.000
• 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