Met-Tyr - ≥95% , CAS No.13589-04-3

CAS: 13589-04-3 Cat. No.: M1354340 PubChem CID: 7009558

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: CSCCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChIKey: PESQCPHRXOFIPX-RYUDHWBXSA-N
• INCHI: 1S/C14H20N2O4S/c1-21-7-6-11(15)13(18)16-12(14(19)20)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1
• Isomeric SMILES: CSCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
• Alternate CAS: 13589-04-3
• PubChem CID: 7009558

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 Methionine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Phenylpropanoic acids Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Secondary carboxylic acid amides Amino acids Carboxylic acid salts Sulfenyl compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Carbonyl compounds Organic zwitterions Hydrocarbon derivatives Organic salts Monoalkylamines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Methionine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - 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 - Phenol - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Fatty amide - N-acyl-amine - Amino acid - Amino acid or derivatives - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Dialkylthioether - Sulfenyl compound - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Primary amine - Organic salt - Primary aliphatic amine - Organopnictogen compound - Amine - Organic oxide - Organic zwitterion - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur 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: 312.390 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 312.114 Da
• Monoisotopic Mass: 312.114 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 346.000
• 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