N-(p-Toluenesulfonyl)-L-phenylalanyl Chloride - ≥97% , CAS No.29739-88-6

CAS: 29739-88-6 Cat. No.: N300696 Molecular Weight: 337.82 EC Number: 620-634-7

GRADE & PURITY ≥97%

Synonyms

N-(p-Toluenesulfonyl)-L-phenylalanyl Chloride | Tosyl-L-phenylalaninoyl chloride | Benzenepropanoyl chloride, alpha-[[(4-methylphenyl)sulfonyl]amino]-, (alphaS)- | N-(p-Tosyl)-L-phenylalaninyl chloride | Tosyl-L-phenylalanyl Chloride | (2S)-2-[(4-methylph

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

N-(p-Toluenesulfonyl)-L-phenylalanyl Chloride | Tosyl-L-phenylalaninoyl chloride | Benzenepropanoyl chloride, alpha-[[(4-methylphenyl)sulfonyl]amino]-, (alphaS)- | N-(p-Tosyl)-L-phenylalaninyl chloride | Tosyl-L-phenylalanyl Chloride | (2S)-2-[(4-methylph

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)Cl
• IUPAC Name: (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride
• InChIKey: KISOIDIHUAPEON-HNNXBMFYSA-N
• INCHI: 1S/C16H16ClNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)Cl
• Molecular Weight: 337.82
• Reaxy-Rn: 3121967
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3121967&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 Phenylalanine 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 - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: P-toluenesulfonamides Benzenesulfonamides Amphetamines and derivatives Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Acyl chlorides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - P-toluenesulfonamide - Amphetamine or derivatives - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Acyl chloride - Acyl halide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Sensitivity: Moisture sensitive
• Specific Rotation[α]: 10° (C=3,CHCl3)
• Melt Point(°C): 132 °C(dec.)
• Molecular Weight: 337.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 337.054 Da
• Monoisotopic Mass: 337.054 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 460.000
• 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: 1