DL-Theanine - ≥98% , CAS No.34271-54-0

CAS: 34271-54-0 Cat. No.: D349984 Molecular Weight: 174.20

GRADE & PURITY ≥98%

Synonyms

A822145 | FT-0656318 | MFCD00059653 | NSC21308 | LS-13325 | FT-0628022 | AKOS006230087 | AC-23977 | DL-Theanine (H-DL-Gln(Et)-OH) | SCHEMBL290430 | NCGC00095702-01 | DL-Theanine | MFCD08460601 | L-Theanin | n-ethylglutamine | 2-Amino-5-(ethylamino)-5-oxop

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

A822145 | FT-0656318 | MFCD00059653 | NSC21308 | LS-13325 | FT-0628022 | AKOS006230087 | AC-23977 | DL-Theanine (H-DL-Gln(Et)-OH) | SCHEMBL290430 | NCGC00095702-01 | DL-Theanine | MFCD08460601 | L-Theanin | n-ethylglutamine | 2-Amino-5-(ethylamino)-5-oxop

Specifications & Purity

≥98%

Storage

Store at 2-8°C

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: 504757968
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757968
• Canonical Smiles: CCNC(=O)CCC(C(=O)O)N
• IUPAC Name: 2-amino-5-(ethylamino)-5-oxopentanoic acid
• InChIKey: DATAGRPVKZEWHA-UHFFFAOYSA-N
• INCHI: 1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)
• Isomeric SMILES: CCNC(=O)CCC(C(=O)O)N
• Molecular Weight: 174.20
• Reaxy-Rn: 2362121
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2362121&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 Glutamine and derivatives

• 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: Glutamine and derivatives
• Alternative Parents: Alpha amino acids N-acyl amines Fatty acids and conjugates 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: Glutamine or derivatives - Alpha-amino acid - Fatty amide - Fatty acyl - Fatty acid - N-acyl-amine - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 174.200 g/mol
• XLogP3: -3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 174.1 Da
• Monoisotopic Mass: 174.1 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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

References

1. Shuwei Yu, Hao Zuo, Ping Li, Litang Lu, Juan Li, Zhi Zhou, Shancen Zhao, Jianan Huang, Zhonghua Liu, MingZhi Zhu, Jian Zhao.  (2024)  Strigolactones Regulate Secondary Metabolism and Nitrogen/Phosphate Signaling in Tea Plants via Transcriptional Reprogramming and Hormonal Interactions.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:39520368] [10.1021/acs.jafc.4c05100]