4-Methyl-2-oxovaleric acid - Moligand™, 10mM in DMSO , CAS No.816-66-0

CAS: 816-66-0 Cat. No.: M426112 Peso molecular: 130.14 Beilstein Registry Number: 1701823 Número EC: 212-435-5

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

4-methyl-2-oxopentanoic acid|816-66-0|4-Methyl-2-oxovaleric acid|alpha-Ketoisocaproic acid|Ketoleucine|2-Oxoisocaproate|alpha-ketoisocaproate|2-OXO-4-METHYLPENTANOIC ACID|Pentanoic acid, 4-methyl-2-oxo-|4-methyl-2-oxopentanoate|2-Oxoisocaproic acid|2-Oxoi

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

An intermediate in the metabolism of leucine.

Specifications

Sinónimos

4-methyl-2-oxopentanoic acid | 816-66-0 | 4-Methyl-2-oxovaleric acid | alpha-Ketoisocaproic acid | Ketoleucine | 2-Oxoisocaproate | alpha-ketoisocaproate | 2-OXO-4-METHYLPENTANOIC ACID | Pentanoic acid, 4-methyl-2-oxo- | 4-methyl-2-oxopentanoate | 2-Oxoisocaproic acid | 2-Oxoi

Especificaciones y pureza

Moligand™, 10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CC(C)CC(=O)C(=O)O
• IUPAC Name: 4-methyl-2-oxopentanoic acid
• InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
• INCHI: 1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
• Isómeros SMILES: CC(C)CC(=O)C(=O)O
• WGK Alemania: 3
• Número ONU: 3265
• Peso molecular: 130.14
• Beilstein: 1701823
• Reaxy-Rn: 1701823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1701823&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Keto acids and derivatives
      • Subclass Short-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Keto acids and derivatives
• Subclass: Short-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Short-chain keto acids and derivatives
• Alternative Parents: Methyl-branched fatty acids Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Methyl-branched fatty acid - Short-chain keto acid - Alpha-keto acid - Fatty acyl - Alpha-hydroxy ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
• External Descriptors: 2-oxo monocarboxylic acid

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)

SLC16A1 Tchem Monocarboxylate transporter 1 (146 Activities)

Discover Target: SLC16A1

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

SLC16A3 Tchem Monocarboxylate transporter 4 (196 Activities)

Discover Target: SLC16A3

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

Objetivos asociados (no humanos)

Catharanthus roseus (29 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.431
• Punto de inflamación (°C): 83 °C
• Punto de ebullición (°C): 85 °C
• Punto de fusión (°C): 8-10°C
• Peso molecular: 130.139 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Referencias

1. Xinjian Yin, Yayun Liu, Lijun Meng, Haisheng Zhou, Jianping Wu, Lirong Yang.  (2020)  Semi-rational hinge engineering: modulating the conformational transformation of glutamate dehydrogenase for enhanced reductive amination activity towards non-natural substrates.  Catalysis Science & Technology,  10  (10): (3376-3386).  [PMID:] [10.1039/C9CY02576F]

2. Xinjian Yin, Yayun Liu, Lijun Meng, Haisheng Zhou, Jianping Wu, Lirong Yang.  (2018)  Rational Molecular Engineering of Glutamate Dehydrogenases for Enhancing Asymmetric Reductive Amination of Bulky α-Keto Acids.  ADVANCED SYNTHESIS & CATALYSIS,  361  (4): (803-812).  [PMID:] [10.1002/adsc.201801251]

3. He Liu, Shixi Wang, Meng Xu, Kaiyue Zhang, Qian Gao, Hualei Wang, Dongzhi Wei.  (2024)  Engineering an (R)-selective transaminase for asymmetric synthesis of (R)-3-aminobutanol.  BIOORGANIC CHEMISTRY,      [PMID:38492494] [10.1016/j.bioorg.2024.107264]

4. Jie Ni, Jie Wei, Yeqi Yu, Ming-Hui Fan, Wanting Liu, Kwun Nam Hui, Yan Yan, Yan Liu, Yanqiang Huang, Jie Zeng.  (2025)  Revealing the Role of Interfacial Water in pH-Dependent Hydroxylamine Electrosynthesis over Bi-Based Catalysts.  ACS Catalysis,      [PMID:] [10.1021/acscatal.5c04422]