(R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid - ≥95% , CAS No.181289-33-8

CAS: 181289-33-8 Cat. No.: R182245 Molecular Weight: 187.2 EC Number: 605-923-8

GRADE & PURITY ≥95%

Synonyms

Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (R)- | (3R)-3-(carbamoylmethyl)-5-methylhexanoic acid | (R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid | HMS1763M06 | MFCD09028111 | 77M6VOR9AZ | UNII-77M6VOR9AZ | EC 605-923-8 | (R)-3-(2-Amino-2-oxoethyl)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (R)- | (3R)-3-(carbamoylmethyl)-5-methylhexanoic acid | (R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid | HMS1763M06 | MFCD09028111 | 77M6VOR9AZ | UNII-77M6VOR9AZ | EC 605-923-8 | (R)-3-(2-Amino-2-oxoethyl)-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488197145
• Canonical Smiles: CC(C)CC(CC(=O)N)CC(=O)O
• IUPAC Name: (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid
• InChIKey: NPDKTSLVWGFPQG-SSDOTTSWSA-N
• INCHI: 1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m1/s1
• Isomeric SMILES: CC(C)C[C@H](CC(=O)N)CC(=O)O
• Molecular Weight: 187.2
• Reaxy-Rn: 14036784
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14036784&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Amino fatty acids Fatty amides Primary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Fatty amide - Carboxamide group - Primary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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

Chemical and Physical Properties

• Molecular Weight: 187.240 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 187.121 Da
• Monoisotopic Mass: 187.121 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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. Peng-Zhou HANG, Pei-Feng LI, Jie LIU, Feng-Feng LI, Ting-Ting CHEN, Yang PAN, Man-Ru ZHANG, Hua-Qing YU, Hong-Yu JI, Zhi-Min DU, Jing ZHAO.  (2022)  Small-molecule 7,8-dihydroxyflavone counteracts compensated and decompensated cardiac hypertrophy via AMPK activation.  Journal of Geriatric Cardiology,      [PMID:36561053] [10.11909/j.issn.1671-5411.2022.11.002]