His-Glu , CAS No.53634-28-9

CAS: 53634-28-9 Cat. No.: H1007518 PubChem CID: 7010583

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

C1=C(NC=N1)CC(C(=O)NC(CCC(=O)O)C(=O)O)N

IUPAC Name

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

InChIKey

VHOLZZKNEBBHTH-YUMQZZPRSA-N

INCHI

1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1

Isomères SMILES

C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N

CAS alternatif

53634-28-9

PubChem CID

7010583

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Histidine and derivatives Glutamic acid and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Imidazolyl carboxylic acids and derivatives Aralkylamines Fatty amides Dicarboxylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Histidine or derivatives - Glutamic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - Imidazolyl carboxylic acid derivative - Aralkylamine - Fatty amide - Fatty acyl - Dicarboxylic acid or derivatives - Imidazole - Azole - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Carboxylic acid - Azacycle - Organoheterocyclic compound - Primary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary aliphatic amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: dipeptide

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

Propriétés chimiques et physiques

• Poids moléculaire: 284.270 g/mol
• XLogP3: -4.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 284.112 Da
• Monoisotopic Mass: 284.112 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 376.000
• 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