N-ME-HIS-OH HCL - ≥97% , CAS No.17451-62-6

CAS: 17451-62-6 Cat. No.: N729345 Molecular Weight: 205.64 PubChem CID: 18611837

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC(CC1=CN=CN1)C(=O)O.Cl
• IUPAC Name: (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
• InChIKey: QQCAMJPAJDEDCG-RGMNGODLSA-N
• INCHI: 1S/C7H11N3O2.ClH/c1-8-6(7(11)12)2-5-3-9-4-10-5;/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12);1H/t6-;/m0./s1
• Isomeric SMILES: CN[C@@H](CC1=CN=CN1)C(=O)O.Cl
• PubChem CID: 18611837
• Molecular Weight: 205.64

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 Histidine 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: Histidine and derivatives
• Alternative Parents: L-alpha-amino acids Imidazolyl carboxylic acids and derivatives Aralkylamines Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Alpha-amino acid - L-alpha-amino acid - Imidazolyl carboxylic acid derivative - Aralkylamine - Azole - Imidazole - Heteroaromatic compound - Amino acid - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 205.640 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 205.062 Da
• Monoisotopic Mass: 205.062 Da
• Topological Polar Surface Area: 78.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 163.000
• 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: 2

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