L-Valine t-butyl ester hydrochloride - ≥99% , CAS No.13518-40-6

CAS: 13518-40-6 Cat. No.: V117015 Molecular Weight: 209.71 Beilstein Registry Number: 3693622 EC Number: 822-712-8

GRADE & PURITY ≥99%

Synonyms

(L)-valine tert-butyl ester hydrochloride | tert-butyl (2S)-2-amino-3-methylbutanoate;hydrochloride | H-L-Val-OtBu Hydrochloride | J-300309 | L-Valine t-butyl ester hydrochloride | MFCD00034863 | (S)-tert-Butyl 2-amino-3-methylbutanoate hydrochloride | AC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(L)-valine tert-butyl ester hydrochloride | tert-butyl (2S)-2-amino-3-methylbutanoate;hydrochloride | H-L-Val-OtBu Hydrochloride | J-300309 | L-Valine t-butyl ester hydrochloride | MFCD00034863 | (S)-tert-Butyl 2-amino-3-methylbutanoate hydrochloride | AC

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488198130
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198130
• Canonical Smiles: CC(C)C(C(=O)OC(C)(C)C)N.Cl
• IUPAC Name: tert-butyl (2S)-2-amino-3-methylbutanoate;hydrochloride
• InChIKey: AUIVQIHTTVPKFS-FJXQXJEOSA-N
• INCHI: 1S/C9H19NO2.ClH/c1-6(2)7(10)8(11)12-9(3,4)5;/h6-7H,10H2,1-5H3;1H/t7-;/m0./s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)OC(C)(C)C)N.Cl
• WGK Germany: 3
• Molecular Weight: 209.71
• Beilstein: 3693622
• Reaxy-Rn: 3997269
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3997269&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: Valine and derivatives Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Valine or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - 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

• Specific Rotation[α]: 5° (C=2,H2O)
• Melt Point(°C): 144 °C
• Molecular Weight: 209.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 209.118 Da
• Monoisotopic Mass: 209.118 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• 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: 2

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