Isovaleramide - 10mM in DMSO , CAS No.541-46-8

CAS: 541-46-8 Cat. No.: I424625 Molecular Weight: 101.15 EC Number: 208-781-1

GRADE & PURITY 10mM in DMSO

Synonyms

BRN 1740789 | NFS1776 | NFS-1776 | HMS3264B03 | 9CP4KB634M | NPS-1776 | SCHEMBL9641 | A870532 | Isovaleramide [USAN] | Isopentanamide | BCP05941 | FT-0627531 | ISOVALERAMIDE | AB01563345_02 | HY-B1229 | AKOS008937702 | D04637 | J-512895 | CCG-213627 | EIN

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product Describtion:

Isovaleramide is an anticonvulsant molecule isolated from Valeriana pavonii, which can inhibit the liver alcohol dehydrogenases.

Specifications

Synonyms

BRN 1740789 | NFS1776 | NFS-1776 | HMS3264B03 | 9CP4KB634M | NPS-1776 | SCHEMBL9641 | A870532 | Isovaleramide [USAN] | Isopentanamide | BCP05941 | FT-0627531 | ISOVALERAMIDE | AB01563345_02 | HY-B1229 | AKOS008937702 | D04637 | J-512895 | CCG-213627 | EIN

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Anticonvulsant molecule originally isolated from Valeriana pavonii. Non-competitive liver alcohol dehydrogenase inhibitor. Allosteric modulator of the GABA A receptor.

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

• Canonical Smiles: CC(C)CC(=O)N
• IUPAC Name: 3-methylbutanamide
• InChIKey: SANOUVWGPVYVAV-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
• Isomeric SMILES: CC(C)CC(=O)N
• Molecular Weight: 101.15
• Reaxy-Rn: 1740789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740789&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty amides
• Alternative Parents: Primary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty amide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
• 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

Associated Targets(Human)

ADH1A Tclin Alcohol dehydrogenase (35 Activities)

Discover Target: ADH1A

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 232°C
• Melt Point(°C): 134-138°C
• Molecular Weight: 101.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 101.084 Da
• Monoisotopic Mass: 101.084 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 68.500
• 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

References

1. Ting Deng, Dapeng Wu, Chunfeng Duan, Xiaohui Yan, Yan Du, Jun Zou, Yafeng Guan.  (2017)  Spatial Profiling of Gibberellins in a Single Leaf Based on Microscale Matrix Solid-Phase Dispersion and Precolumn Derivatization Coupled with Ultraperformance Liquid Chromatography-Tandem Mass Spectrometry.  ANALYTICAL CHEMISTRY,      [PMID:28783368] [10.1021/acs.analchem.7b02589]