N-Acetyl-DL-leucine - ≥98% , CAS No.99-15-0

CAS: 99-15-0 Cat. No.: A101045 Peso molecular: 173.21 Beilstein Registry Number: 4(3)1439 Número EC: 202-734-9

GRADE & PURITY ≥98%

Synonyms

DB13226 | Q-100915 | Acetileucina | Acetyl DL-leucine | AC-24095 | SY008073 | NSC206316 | NSC-206316 | FD20065 | ACETYLLEUCINE [MART.] | DTXSID40859594 | FT-0629837 | N-Acetyl-DL-leucine | SR-01000391875-3 | EU-0067605 | NSC203436 | NSC-203436 | NSC-75815

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DB13226 | Q-100915 | Acetileucina | Acetyl DL-leucine | AC-24095 | SY008073 | NSC206316 | NSC-206316 | FD20065 | ACETYLLEUCINE [MART.] | DTXSID40859594 | FT-0629837 | N-Acetyl-DL-leucine | SR-01000391875-3 | EU-0067605 | NSC203436 | NSC-203436 | NSC-75815

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488179650
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179650
• Sonrisas canónicas: CC(C)CC(C(=O)O)NC(=O)C
• IUPAC Name: 2-acetamido-4-methylpentanoic acid
• InChIKey: WXNXCEHXYPACJF-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)
• Isómeros SMILES: CC(C)CC(C(=O)O)NC(=O)C
• WGK Alemania: 3
• Peso molecular: 173.21
• Beilstein: 4(3)1439
• Reaxy-Rn: 1724848
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1724848&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Leucine and derivatives
• Alternative Parents: N-acyl-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: Leucine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - 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
• Descripción: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Objetivos asociados (humanos)

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 160°C
• Peso molecular: 173.210 g/mol
• XLogP3: 0.500
• 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: 177.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Yaoguo Wang, Jie Sun, Weiwei Tang, Junbo Gong.  (2023)  Green chiral separation of racemic mixture via crystallization induced deracemization process synergistically intensified by ultrasound and temperature cycling.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2023.119115]