N-(p-Toluenesulfonyl)-L-phenylalanine - ≥98% , CAS No.13505-32-3

CAS: 13505-32-3 Cat. No.: N159867 Molecular Weight: 319.38 EC Number: 151-614-1

GRADE & PURITY ≥98%

Synonyms

CGRCVIZBNRUWLY-HNNXBMFYSA-N | DS-14369 | n-tosyl-l-phenylalanine | Tos-Phe | Phenylalanine, N-[(4-methylphenyl)sulfonyl]- | N-(p-Toluenesulfonyl)-L-phenylalanine | (2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoic acid | Tosyl-L-phenylalanine | n-tosy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CGRCVIZBNRUWLY-HNNXBMFYSA-N | DS-14369 | n-tosyl-l-phenylalanine | Tos-Phe | Phenylalanine, N-[(4-methylphenyl)sulfonyl]- | N-(p-Toluenesulfonyl)-L-phenylalanine | (2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoic acid | Tosyl-L-phenylalanine | n-tosy

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187177
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187177
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)O
• IUPAC Name: (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
• InChIKey: CGRCVIZBNRUWLY-HNNXBMFYSA-N
• INCHI: 1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
• Molecular Weight: 319.38
• Reaxy-Rn: 3219053
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3219053&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: Phenylpropanoic acids P-toluenesulfonamides Benzenesulfonamides Amphetamines and derivatives Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - P-toluenesulfonamide - 3-phenylpropanoic-acid - Amphetamine or derivatives - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PSMB5 Tclin Proteasome Macropain subunit MB1 (2451 Activities)

Discover Target: PSMB5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ehrlich (1318 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in hot EtOH：almost transparency
• Specific Rotation[α]: -2.8° (C=4.5,Acetone)
• Melt Point(°C): 165 °C
• Molecular Weight: 319.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 319.088 Da
• Monoisotopic Mass: 319.088 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 457.000
• 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