L-Valine benzyl ester p-toluenesulfonate salt - ≥98% , CAS No.16652-76-9

CAS: 16652-76-9 Cat. No.: V105481 Molecular Weight: 379.47 Beilstein Registry Number: 3643436 EC Number: 240-702-6 PubChem CID: 11567066

GRADE & PURITY ≥98%

Synonyms

4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]azanium | AKOS015924222 | L-Valine benZyl ester p-toluenesulfonate (H-L-Val-OBZl.Tos) | L-Valine benzyl ester tosylate | A810745 | DS-13854 | L-Valine, phenylmethyl ester, 4-methylben

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]azanium | AKOS015924222 | L-Valine benZyl ester p-toluenesulfonate (H-L-Val-OBZl.Tos) | L-Valine benzyl ester tosylate | A810745 | DS-13854 | L-Valine, phenylmethyl ester, 4-methylben

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197594
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197594
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(C(=O)OCC1=CC=CC=C1)N
• IUPAC Name: benzyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
• InChIKey: QWUQVUDPBXFOKF-MERQFXBCSA-N
• INCHI: 1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)N
• WGK Germany: 3
• PubChem CID: 11567066
• Molecular Weight: 379.47
• Beilstein: 3643436

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 p-Methylbenzenesulfonates Tosyl compounds Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Fatty acid esters Sulfonyls Quaternary ammonium salts Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Monoalkylamines Organic oxides Carbonyl compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Alpha-amino acid ester - Valine or derivatives - P-methylbenzenesulfonate - Benzyloxycarbonyl - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Fatty acid ester - Toluene - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Organic cation - Aromatic homomonocyclic 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

• Melt Point(°C): 160-162°C
• Molecular Weight: 379.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 379.145 Da
• Monoisotopic Mass: 379.145 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 404.000
• 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