Ala-Ala - ≥98% , CAS No.1948-31-8

CAS: 1948-31-8 Cat. No.: A113991 Molecular Weight: 160.17 Beilstein Registry Number: 1724813 EC Number: 217-751-7

GRADE & PURITY ≥98%

Synonyms

N-(2-Aminopropanoyl)alanine. (L)- | H-Ala-Ala-OH | DF49DD8A-D390-4F75-8C8A-3A07EF07DD48 | 1644661-10-8 | (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid | 4-chloromethyl-biphenyl | 1-(2,4,6-trimethylphenyl)ethan-1-one | Dialanine | EN300-865782 | AKOS

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Usually used as a model dipeptide in physicochemical studies of processes such as the effects of pH (protonation) on conformation.

Specifications

Synonyms

N-(2-Aminopropanoyl)alanine. (L)- | H-Ala-Ala-OH | DF49DD8A-D390-4F75-8C8A-3A07EF07DD48 | 1644661-10-8 | (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid | 4-chloromethyl-biphenyl | 1-(2, 4, 6-trimethylphenyl)ethan-1-one | Dialanine | EN300-865782 | AKOS

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Usually used as a model dipeptide in physicochemical studies of processes such as the effects of pH (protonation) on conformation.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195575
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195575
• Canonical Smiles: CC(C(=O)NC(C)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid
• InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N
• INCHI: 1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)O)N
• WGK Germany: 3
• Molecular Weight: 160.17
• Beilstein: 1724813
• Reaxy-Rn: 1724811
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1724811&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 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: N-acyl-L-alpha-amino acids Alpha amino acid amides Alanine and derivatives Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alanine or derivatives - Alpha-amino acid or derivatives - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Primary amine - Organic oxygen compound - Amine - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by 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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

SLC15A1 Tchem Oligopeptide transporter small intestine isoform (922 Activities)

Discover Target: SLC15A1

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

Associated Targets(non-human)

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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

Saccharomyces cerevisiae (19171 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air & Heat sensitive
• Melt Point(°C): 280-285 °C
• Molecular Weight: 160.170 g/mol
• XLogP3: -3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• 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: 169.000
• 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

References

1. Arabi Maryam, Ostovan Abbas, Wang Yunqing, Mei Rongchao, Fu Longwen, Li Jinhua, Wang Xiaoyan, Chen Lingxin.  (2022)  Chiral molecular imprinting-based SERS detection strategy for absolute enantiomeric discrimination.  Nature Communications,  13  (1): (1-14).  [PMID:36180485] [10.1038/s41467-022-33448-w]