beta-Ala-Ala , CAS No.6994989

CAS: 6994989 Cat. No.: B951895 분자식: C₆H₁₂N₂O₃ 분자량: 160.170

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C[C@@H](C(=O)O)NC(=O)CCN
• IUPAC Name: (2S)-2-(3-aminopropanoylamino)propanoic acid
• InChIKey: OSOCQWFTTAPWEK-BYPYZUCNSA-N
• INCHI: 1S/C6H12N2O3/c1-4(6(10)11)8-5(9)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
• 분자량: 160.170

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: N-acyl-L-alpha-amino acids Beta amino acids and derivatives Alanine and derivatives Secondary carboxylic acid amides Carboxylic acid salts Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hybrid peptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alanine or derivatives - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Amino acid or derivatives - Amino acid - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Primary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Carbonyl group - Primary amine - Organopnictogen compound - Organic zwitterion - Organic salt - Aliphatic acyclic compound
• 설명: 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: dipeptide

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

화학 및 물리적 특성

• 분자량: 160.170 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 160.085 Da
• Monoisotopic Mass: 160.085 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

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

The CAS Number is 6994989, the molecular formula is C6H12N2O3, and the molecular weight is 160.170 g/mol. InChIKey OSOCQWFTTAPWEK-BYPYZUCNSA-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.