H-Gly-Ala-Tyr-OH , CAS No.92327-84-9

CAS: 92327-84-9 Cat. No.: H955134 PubChem CID: 7016071

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CN
• IUPAC Name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChIKey: QIZJOTQTCAGKPU-KWQFWETISA-N
• INCHI: 1S/C14H19N3O5/c1-8(16-12(19)7-15)13(20)17-11(14(21)22)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t8-,11-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CN
• PubChem CID: 7016071

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: Tyrosine and derivatives Phenylalanine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Phenylpropanoic acids Alanine and derivatives Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids Quaternary ammonium salts Secondary carboxylic acid amides Amino acids Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Monoalkylamines Organic zwitterions Organic oxides Hydrocarbon derivatives Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine 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 - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Quaternary ammonium salt - Amino acid or derivatives - Amino acid - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic salt - Primary aliphatic amine - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 309.320 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 309.132 Da
• Monoisotopic Mass: 309.132 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 407.000
• 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