(S)-Methyl 2-acetamido-3-(1H-imidazol-4-yl)propanoate - ≥95% , CAS No.36097-48-0

CAS: 36097-48-0 Cat. No.: M710107 Molecular Weight: 211.22 PubChem CID: 7019851

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CC1=CN=CN1)C(=O)OC
• IUPAC Name: methyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
• InChIKey: FWHBBEZPJALIIF-QMMMGPOBSA-N
• INCHI: 1S/C9H13N3O3/c1-6(13)12-8(9(14)15-2)3-7-4-10-5-11-7/h4-5,8H,3H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H](CC1=CN=CN1)C(=O)OC
• PubChem CID: 7019851
• Molecular Weight: 211.22

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: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Imidazolyl carboxylic acids and derivatives Fatty acid esters Methyl esters Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Imidazolyl carboxylic acid derivative - Fatty acid ester - Fatty acyl - Azole - Heteroaromatic compound - Acetamide - Imidazole - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 211.220 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 211.096 Da
• Monoisotopic Mass: 211.096 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 245.000
• 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