H-Glu-Tyr-OH , CAS No.3422-39-7

CAS: 3422-39-7 Cat. No.: H1311337 PubChem CID: 515717

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CCC(=O)O)N)O
• IUPAC Name: (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• InChIKey: YSWHPLCDIMUKFE-QWRGUYRKSA-N
• INCHI: 1S/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
• Alternate CAS: 3422-39-7
• PubChem CID: 515717

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 Glutamic acid and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Phenylpropanoic acids Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids Hydroxy fatty acids Amino fatty acids N-acyl amines Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Tyrosine or derivatives - Phenylalanine 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 - 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Amino fatty acid - Phenol - Hydroxy fatty acid - N-acyl-amine - Monocyclic benzene moiety - Fatty amide - Benzenoid - Fatty acyl - Dicarboxylic acid or derivatives - Amino acid or derivatives - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxygen compound - Organic oxide - Organopnictogen compound - Primary amine - Primary aliphatic amine - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic 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: 310.300 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 310.116 Da
• Monoisotopic Mass: 310.116 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 406.000
• 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