H-Ala-ala-tyr-OH - ≥95% , CAS No.67131-52-6

CAS: 67131-52-6 Cat. No.: H1257215 Molecular Weight: 323.34

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChIKey: UGLPMYSCWHTZQU-AUTRQRHGSA-N
• INCHI: 1S/C15H21N3O5/c1-8(16)13(20)17-9(2)14(21)18-12(15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8-9,12,19H,7,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t8-,9-,12-/m0/s1
• Molecular Weight: 323.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• 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 peptide - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Secondary carboxylic acid amide - Amino acid - Amino acid or derivatives - Carboxamide group - Carboxylic acid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic zwitterion - Primary aliphatic amine - Organic salt - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Amine - Organic nitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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: 323.340 g/mol
• XLogP3: -4.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 323.148 Da
• Monoisotopic Mass: 323.148 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 435.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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