Tyr-His - ≥97% , CAS No.3788-44-1

CAS: 3788-44-1 Cat. No.: T1027313 PubChem CID: 7020181

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC(C(=O)NC(CC2=CN=CN2)C(=O)O)N)O
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• InChIKey: ZQOOYCZQENFIMC-STQMWFEESA-N
• INCHI: 1S/C15H18N4O4/c16-12(5-9-1-3-11(20)4-2-9)14(21)19-13(15(22)23)6-10-7-17-8-18-10/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N)O
• Alternate CAS: 3788-44-1
• PubChem CID: 7020181

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Tyrosine and derivatives Phenylalanine and derivatives Histidine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Amphetamines and derivatives Imidazolyl carboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fatty amides Heteroaromatic compounds Amino acids Secondary carboxylic acid amides Carboxylic acid salts Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Histidine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - Amphetamine or derivatives - Imidazolyl carboxylic acid derivative - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Fatty amide - Imidazole - Heteroaromatic compound - Azole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid salt - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid - Azacycle - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Carbonyl group - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen 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

Chemical and Physical Properties

• Molecular Weight: 318.330 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 318.133 Da
• Monoisotopic Mass: 318.133 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 412.000
• 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