Tyroserleutide - ≥97% , CAS No.138168-48-6

CAS: 138168-48-6 Cat. No.: T1044077 PubChem CID: 10045387

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• InChIKey: MQGGXGKQSVEQHR-KKUMJFAQSA-N
• INCHI: 1S/C18H27N3O6/c1-10(2)7-14(18(26)27)20-17(25)15(9-22)21-16(24)13(19)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
• Alternate CAS: 138168-48-6
• PubChem CID: 10045387
• MeSH Entry Terms: H-Tyr-Ser-Leu-OH;tyroserleutide;tyrosyl-seryl-leucine hydroxide;YSL peptide

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 Leucine and derivatives N-acyl-L-alpha-amino acids Serine and derivatives Alpha amino acid amides Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fatty amides Secondary carboxylic acid amides Amino acids Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary alcohols Monoalkylamines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Serine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Aralkylamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Benzenoid - Fatty amide - Monocyclic benzene moiety - Amino acid or derivatives - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Amine - Primary amine - Primary alcohol - Organonitrogen compound - Organooxygen compound - 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: 381.400 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 381.19 Da
• Monoisotopic Mass: 381.19 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 505.000
• 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