β-Alanine Benzyl Ester p-Toluenesulfonate - ≥98%(T) , CAS No.27019-47-2

CAS: 27019-47-2 Cat. No.: B133773 Molecular Weight: 351.42

GRADE & PURITY ≥98%(T)

Synonyms

H-beta-Alanine benzyl ester tosylate | F2191-0289 | FRHWYVGCFUQMJR-UHFFFAOYSA-N | benzyl 3-aminopropionate p-toluenesulfonic acid salt | SY020901 | Benzyl 3-aminopropanoate p-toluenesulfonate | beta-Alanine benzyl ester p-toluenesulfonate salt | beta alan

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

H-beta-Alanine benzyl ester tosylate | F2191-0289 | FRHWYVGCFUQMJR-UHFFFAOYSA-N | benzyl 3-aminopropionate p-toluenesulfonic acid salt | SY020901 | Benzyl 3-aminopropanoate p-toluenesulfonate | beta-Alanine benzyl ester p-toluenesulfonate salt | beta alan

Specifications & Purity

≥98%(T)

Biochemical and Physiological Mechanisms

β-Alanine benzyl ester (β-Ala-OBzl) is used for the biochemical synthesis of β-alanyl peptides via aminopeptidase(s).

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%(T)

Names and Identifiers

• Pubchem Sid: 504767422
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767422
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CCN
• IUPAC Name: benzyl 3-aminopropanoate;4-methylbenzenesulfonic acid
• InChIKey: FRHWYVGCFUQMJR-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2.C7H8O3S/c11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,11H2;2-5H,1H3,(H,8,9,10)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CCN
• Molecular Weight: 351.42
• Reaxy-Rn: 3825574
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3825574&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 Beta amino acids 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzyloxycarbonyls Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Beta amino acid or derivatives - P-methylbenzenesulfonate - Benzyloxycarbonyl - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Monocyclic benzene moiety - Benzenoid - 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 oxide - Amine - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

• Molecular Weight: 351.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 351.114 Da
• Monoisotopic Mass: 351.114 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 359.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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