D-Valine Benzyl Ester p-Toluenesulfonate - ≥98% , CAS No.17662-84-9

CAS: 17662-84-9 Cat. No.: S135773 Molecular Weight: 379.47 PubChem CID: 44629854

GRADE & PURITY ≥98%

Synonyms

DS-15073 | D-Valine benzyl ester 4-toluenesulfonate salt | S-17662-84-9 | benzyl (2R)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid | D-Valine benzy ester 4-methylbenzenesulfonate | D-Valine Benzyl Ester p-Toluenesulfonate | H-D-Val-Obzl p-tosyla

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DS-15073 | D-Valine benzyl ester 4-toluenesulfonate salt | S-17662-84-9 | benzyl (2R)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid | D-Valine benzy ester 4-methylbenzenesulfonate | D-Valine Benzyl Ester p-Toluenesulfonate | H-D-Val-Obzl p-tosyla

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770411
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770411
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(C(=O)OCC1=CC=CC=C1)N
• IUPAC Name: benzyl (2R)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
• InChIKey: QWUQVUDPBXFOKF-RFVHGSKJSA-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-;/m1./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)[C@H](C(=O)OCC1=CC=CC=C1)N
• PubChem CID: 44629854
• Molecular Weight: 379.47
• Reaxy-Rn: 4285771

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

• Solubility: Soluble in methanol, Soluble in methanol
• Specific Rotation[α]: 4° (C=3.2,MeOH)
• Melt Point(°C): 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

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