GRADE & PURITY Moligand™, ≥95%

Synonyms

HY-113232 | N-(3-methylbut-2-enoyl)glycine | FT-0671623 | SCHEMBL232926 | Hexasodium cyclohexaphosphoxane-2,4,6,8,10,12-hexolate 2,4,6,8,10,12-hexaoxide | GLYCINE, N-(3-METHYL-1-OXO-2-BUTEN-1-YL)- | SCHEMBL21594819 | 2-(3-methylbut-2-enamido)aceticacid |

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

3-Methylcrotonylglycine is an acyl glycine, a normal amino acid metabolite found in urine.

Specifications

Synonyms

HY-113232 | N-(3-methylbut-2-enoyl)glycine | FT-0671623 | SCHEMBL232926 | Hexasodium cyclohexaphosphoxane-2, 4, 6, 8, 10, 12-hexolate 2, 4, 6, 8, 10, 12-hexaoxide | GLYCINE, N-(3-METHYL-1-OXO-2-BUTEN-1-YL)- | SCHEMBL21594819 | 2-(3-methylbut-2-enamido)aceticacid |

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Amino acid metabolite found in the metabolic disorder 3-methylcrotonylglycinuria. It is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. Increased levels of this metabolite are found in patients suffering from leucine cataboli

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=CC(=O)NCC(=O)O)C
• IUPAC Name: 2-(3-methylbut-2-enoylamino)acetic acid
• InChIKey: PFWQSHXPNKRLIV-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)
• Isomeric SMILES: CC(=CC(=O)NCC(=O)O)C
• Molecular Weight: 157.17
• Reaxy-Rn: 2079882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2079882&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: N-acyl amines 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: N-acyl-alpha-amino acid - N-acyl-amine - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - 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 n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: N-acylglycine

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

• Sensitivity: Moisture sensitive
• Molecular Weight: 157.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 157.074 Da
• Monoisotopic Mass: 157.074 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 192.000
• 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