beta-Aspartylalanine , CAS No.13110-25-3

CAS: 13110-25-3 Cat. No.: B1012070 Molecular Weight: 204.18 PubChem CID: 5488226

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)NC(=O)CC(C(=O)O)N
• IUPAC Name: (2S)-2-amino-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
• InChIKey: ARSVRKCVNFIICJ-IMJSIDKUSA-N
• INCHI: 1S/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N
• PubChem CID: 5488226
• Molecular Weight: 204.18

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: Asparagine and derivatives N-acyl-L-alpha-amino acids Alanine and derivatives L-alpha-amino acids N-acyl amines Fatty acids and conjugates Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hybrid peptide - Asparagine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alanine or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - N-acyl-amine - Fatty acyl - Fatty acid - Dicarboxylic acid or derivatives - Fatty amide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - 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

Chemical and Physical Properties

• Molecular Weight: 204.180 g/mol
• XLogP3: -4.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 204.075 Da
• Monoisotopic Mass: 204.075 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 252.000
• 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