N-Acetyl-L-Isoleucine - ≥98% , CAS No.3077-46-1

CAS: 3077-46-1 Cat. No.: A109363 Molecular Weight: 173.2 EC Number: 221-364-9

GRADE & PURITY ≥98%

Synonyms

(2S,3S)-2-acetamido-3-methylpentanoicacid | Z98656805 | EN300-208309 | N-acetyl-isoleucine | N-Acetylisoleucine, L- | NSC 203807 | PS-8845 | MFCD00066072 | DS-16115 | N-Acetyl-L-isoleucine | Acetyl isoleucine | Isoleucine, N-acetyl-, D- | SCHEMBL359065 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2S, 3S)-2-acetamido-3-methylpentanoicacid | Z98656805 | EN300-208309 | N-acetyl-isoleucine | N-Acetylisoleucine, L- | NSC 203807 | PS-8845 | MFCD00066072 | DS-16115 | N-Acetyl-L-isoleucine | Acetyl isoleucine | Isoleucine, N-acetyl-, D- | SCHEMBL359065 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196179
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196179
• Canonical Smiles: CCC(C)C(C(=O)O)NC(=O)C
• IUPAC Name: (2S,3S)-2-acetamido-3-methylpentanoic acid
• InChIKey: JDTWZSUNGHMMJM-FSPLSTOPSA-N
• INCHI: 1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)C
• Molecular Weight: 173.2
• Reaxy-Rn: 2249494
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2249494&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Isoleucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Isoleucine and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids Methyl-branched fatty acids Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isoleucine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Branched fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: L-isoleucine derivative - N-acetyl-L-amino acid - N-acetylisoleucine

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 173.210 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 173.105 Da
• Monoisotopic Mass: 173.105 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• 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

References

1. Mingyuan Dou, Qing Feng, Jing Yang, Shuai Zou, Kangchun Li, Zhenpeng Li, Maoli Yang, Fuchuan Huang.  (2024)  Evaluation of rheological properties and tribological properties of choline/acetylamino acid ionic liquids at different frequencies.  WEAR,      [PMID:] [10.1016/j.wear.2024.205247]