N-Acetyl-β-Asp-Glu , CAS No.4910-46-7

CAS: 4910-46-7 Cat. No.: N487117 Molecular Weight: 304.25

Synonyms

SCHEMBL1573913 | N-(N-Acetyl-L-beta-aspartyl)-L-glutamic acid | Tox21_110545 | N-Acetyl-??-Asp-Glu | AC-ASP(GLU-OH)-OH | AKOS040747280 | SPAGLUMIC ACID [WHO-DD] | X81L78B3RB | (2S)-2-[[(3S)-3-acetamido-3-carboxypropanoyl]amino]pentanedioic acid | NCGC0018

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL1573913 | N-(N-Acetyl-L-beta-aspartyl)-L-glutamic acid | Tox21_110545 | N-Acetyl-??-Asp-Glu | AC-ASP(GLU-OH)-OH | AKOS040747280 | SPAGLUMIC ACID [WHO-DD] | X81L78B3RB | (2S)-2-[[(3S)-3-acetamido-3-carboxypropanoyl]amino]pentanedioic acid | NCGC0018

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
• IUPAC Name: (2S)-2-[[(3S)-3-acetamido-3-carboxypropanoyl]amino]pentanedioic acid
• InChIKey: GUCKKCMJTSNWCU-BQBZGAKWSA-N
• INCHI: 1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 304.25
• Reaxy-Rn: 25850515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25850515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Glutamic acid and derivatives Asparagine and derivatives N-acyl-L-alpha-amino acids Tricarboxylic acids and derivatives N-acyl amines Acetamides Secondary carboxylic acid amides Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hybrid peptide - Glutamic acid or derivatives - Asparagine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid or derivatives - Tricarboxylic acid or derivatives - Fatty amide - Fatty acyl - N-acyl-amine - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• 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)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 304.250 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 304.091 Da
• Monoisotopic Mass: 304.091 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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