MSPG , CAS No.169209-64-7

CAS: 169209-64-7 Cat. No.: M288216 Formula: C₉H₁₁NO₅S Molecular Weight: 245.25

Synonyms

(+/-)-alpha-Methyl-(4-sulfonophenyl)glycine|A-Methyl-(4-sulfonophenyl)glycine|2-amino-2-(4-sulfophenyl)propanoic acid|Benzeneacetic acid, alpha-amino-alpha-methyl-4-sulfo-|(RS)-alpha-Methyl-4-sulphonophenylglycine|MSPG|( inverted exclamation markA)-|(RS)-MSPG

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(+/-)-alpha-Methyl-(4-sulfonophenyl)glycine | A-Methyl-(4-sulfonophenyl)glycine | 2-amino-2-(4-sulfophenyl)propanoic acid | Benzeneacetic acid, alpha-amino-alpha-methyl-4-sulfo- | (RS)-alpha-Methyl-4-sulphonophenylglycine | MSPG | ( inverted exclamation markA)- | (RS)-MSPG

Biochemical and Physiological Mechanisms

Relatively non-selective antagonist of presynaptic mGlu receptors in neonatal rat spinal cord and adult rat cerebrocortical mGlu receptors.

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

CC(C1=CC=C(C=C1)S(=O)(=O)O)(C(=O)O)N

IUPAC Name

2-amino-2-(4-sulfophenyl)propanoic acid

InChIKey

MVDSFPIEJILRME-UHFFFAOYSA-N

INCHI

1S/C9H11NO5S/c1-9(10,8(11)12)6-2-4-7(5-3-6)16(13,14)15/h2-5H,10H2,1H3,(H,11,12)(H,13,14,15)

Isomeric SMILES

CC(C1=CC=C(C=C1)S(=O)(=O)O)(C(=O)O)N

Molecular Weight

245.25

Reaxy-Rn

8412360

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8412360&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 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
• Direct Parent: Alpha amino acids
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aralkylamines Sulfonyls Organosulfonic acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Amine - Organic nitrogen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:1eq. NaOH, Max Conc. mg/mL: None, Max Conc. mM: 100
• Molecular Weight: 245.250 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 245.036 Da
• Monoisotopic Mass: 245.036 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 366.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 169209-64-7, the molecular formula is C9H11NO5S, and the molecular weight is 245.25 g/mol. InChIKey MVDSFPIEJILRME-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.