(S)-Methyl 2-((S)-2-((S)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate 2,2,2-trifluoroacetate - ≥99% , CAS No.868539-99-5

CAS: 868539-99-5 Cat. No.: M649274 Molecular Weight: 567.6 PubChem CID: 91754561

GRADE & PURITY ≥99%

Synonyms

AKOS027339150 | MFCD28387169 | (S)-Methyl 2-((S)-2-((S)-2-aMino-4-phenylbutanaMido)-4-MethylpentanaMido)-3-phenylpropanoate trifluoroacetic acid | (S)-Methyl 2-((S)-2-((S)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate 2,2,2-trifluoro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

(S)-Methyl 2-((S)-2-((S)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate 2,2,2-trifluoroacetate is a phenylalanine derivative.

In Vitro

Amino acids and amino acid derivatives have been commercially used as ergogenic supplements. They influence the secretion of anabolic hormones, supply of fuel during exercise, mental performance during stress related tasks and prevent exercise induced muscle damage. They are recognized to be beneficial as ergogenic dietary substances. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

AKOS027339150 | MFCD28387169 | (S)-Methyl 2-((S)-2-((S)-2-aMino-4-phenylbutanaMido)-4-MethylpentanaMido)-3-phenylpropanoate trifluoroacetic acid | (S)-Methyl 2-((S)-2-((S)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate 2, 2, 2-trifluoro

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

(S)-Methyl 2-((S)-2-((S)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate 2, 2, 2-trifluoroacetate is a phenylalanine derivative.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC(=O)C(CCC2=CC=CC=C2)N.C(=O)(C(F)(F)F)O
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
• InChIKey: LAPJYAIMBWUZSL-RGRVRPFLSA-N
• INCHI: 1S/C26H35N3O4.C2HF3O2/c1-18(2)16-22(28-24(30)21(27)15-14-19-10-6-4-7-11-19)25(31)29-23(26(32)33-3)17-20-12-8-5-9-13-20;3-2(4,5)1(6)7/h4-13,18,21-23H,14-17,27H2,1-3H3,(H,28,30)(H,29,31);(H,6,7)/t21-,22-,23-;/m0./s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CCC2=CC=CC=C2)N.C(=O)(C(F)(F)F)O
• PubChem CID: 91754561
• Molecular Weight: 567.6

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: Phenylalanine and derivatives Leucine and derivatives Alpha amino acid esters N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Aralkylamines Fatty acid esters N-acyl amines Methyl esters Alpha-halocarboxylic acids Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Monoalkylamines Hydrocarbon derivatives Organofluorides Carbonyl compounds Organopnictogen compounds Organic oxides Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Leucine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Fatty acyl - Fatty amide - N-acyl-amine - Benzenoid - Methyl ester - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Organofluoride - Alkyl halide - Organic nitrogen compound - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Primary aliphatic amine - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Organohalogen 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: 567.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 567.256 Da
• Monoisotopic Mass: 567.256 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 696.000
• 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: 2

XLogP3