3,3-Dimethylglutaric acid - 10mM in DMSO , CAS No.4839-46-7

CAS: 4839-46-7 Cat. No.: D424200 Molecular Weight: 160.17 Beilstein Registry Number: 1765439 EC Number: 225-425-0

GRADE & PURITY 10mM in DMSO

Synonyms

NSC 49114 | Glutaric acid,3-dimethyl- | D1322 | UNII-TF8F62R475 | .beta.,.beta.-Dimethylglutaric acid | MFCD00002716 | NCGC00247443-02 | Pentanedioic acid, 3,3-dimethyl- | b,b-Dimethylglutaric acid | AC-8755 | AM20100198 | BB 0305522 | Glutaric acid, 3,3-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Reactant involved in:Cyclodehydration of diols;Synthesis of conjugates of betulin derivatives used as anti-HIV agents;Preparation of dimeric peptide antagonists of IgG-FcRn interaction;Microwave-assisted protection of glutaraldehyde;Synthesis of glycyrrhetinic acid derivatives for proteasome inhibition;Catalytic, asymmetric transannular aldolizations.

Specifications

Synonyms

NSC 49114 | Glutaric acid, 3-dimethyl- | D1322 | UNII-TF8F62R475 | .beta., .beta.-Dimethylglutaric acid | MFCD00002716 | NCGC00247443-02 | Pentanedioic acid, 3, 3-dimethyl- | b, b-Dimethylglutaric acid | AC-8755 | AM20100198 | BB 0305522 | Glutaric acid, 3, 3-

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Pubchem Sid: 528757827
• Canonical Smiles: CC(C)(CC(=O)O)CC(=O)O
• IUPAC Name: 3,3-dimethylpentanedioic acid
• InChIKey: DUHQIGLHYXLKAE-UHFFFAOYSA-N
• INCHI: 1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
• Isomeric SMILES: CC(C)(CC(=O)O)CC(=O)O
• WGK Germany: 3
• Molecular Weight: 160.17
• Beilstein: 1765439
• Reaxy-Rn: 1765439
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1765439&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• External Descriptors: Dicarboxylic acids

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

Associated Targets(Human)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 103 °C
• Molecular Weight: 160.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 160.074 Da
• Monoisotopic Mass: 160.074 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• 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