L-Norvaline ethyl ester hydrochloride - ≥98% , CAS No.40918-51-2

CAS: 40918-51-2 Cat. No.: L135831 Molecular Weight: 181.66 EC Number: 686-206-7

GRADE & PURITY ≥98%

Synonyms

AKOS015932639 | Ethyl L-norvalinate--hydrogen chloride (1/1) | L-NORVALINE ETHYL ESTER HYDROCHLORIDE | Ethyl (S)-2-Aminovalerate Hydrochloride | HY-75949 | MFCD08458628 | (S)-2-Amino-pentanoic acid ethyl ester; hydrochloride | H-Nva-OEt . HCl | (S)-2-Amin

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015932639 | Ethyl L-norvalinate--hydrogen chloride (1/1) | L-NORVALINE ETHYL ESTER HYDROCHLORIDE | Ethyl (S)-2-Aminovalerate Hydrochloride | HY-75949 | MFCD08458628 | (S)-2-Amino-pentanoic acid ethyl ester; hydrochloride | H-Nva-OEt . HCl | (S)-2-Amin

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198187
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198187
• Canonical Smiles: CCCC(C(=O)OCC)N.Cl
• IUPAC Name: ethyl (2S)-2-aminopentanoate;hydrochloride
• InChIKey: CHAJBHNQIZAJJM-RGMNGODLSA-N
• INCHI: 1S/C7H15NO2.ClH/c1-3-5-6(8)7(9)10-4-2;/h6H,3-5,8H2,1-2H3;1H/t6-;/m0./s1
• Isomeric SMILES: CCC[C@@H](C(=O)OCC)N.Cl
• Alternate CAS: 39256-85-4
• Molecular Weight: 181.66
• Reaxy-Rn: 3912103
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3912103&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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Fatty acid esters Quaternary ammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Quaternary ammonium salt - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Organic salt - Organic chloride salt - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• Solubility: Soluble in water
• Specific Rotation[α]: 9° (C=2,H2O)
• Melt Point(°C): 109 °C
• Molecular Weight: 181.660 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 181.087 Da
• Monoisotopic Mass: 181.087 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 104.000
• 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: 2

XLogP3

References

1. Man Tiantian, Xu Caixia, Liu Xiao-Yuan, Li Dan, Tsung Chia-Kuang, Pei Hao, Wan Ying, Li Li.  (2022)  Hierarchically encapsulating enzymes with multi-shelled metal-organic frameworks for tandem biocatalytic reactions.  Nature Communications,  13  (1): (1-12).  [PMID:35027566] [10.1038/s41467-022-27983-9]