L-Phenylalanine benzyl ester p-toluenesulfonate - ≥95% , CAS No.1738-78-9

CAS: 1738-78-9 Cat. No.: L133040 Molecular Weight: 427.51

GRADE & PURITY ≥95%

Synonyms

L-Phenylalanine benZyl ester tosylate (H-L-Phe-OBZl.Tos) | L-Phenylalanine benzyl ester tosylate | Benzyl L-phenylalaninate p-toluenesulfonate | H-Phe-OBzl Tos | NSC 524126 | EX-A2152 | L-Phenylalanine benzyl ester 4-toluenesulfonate salt | (S)-Benzyl 2-a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

L-Phenylalanine benZyl ester tosylate (H-L-Phe-OBZl.Tos) | L-Phenylalanine benzyl ester tosylate | Benzyl L-phenylalaninate p-toluenesulfonate | H-Phe-OBzl Tos | NSC 524126 | EX-A2152 | L-Phenylalanine benzyl ester 4-toluenesulfonate salt | (S)-Benzyl 2-a

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488198190
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198190
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)CC(C(=O)OCC2=CC=CC=C2)N
• IUPAC Name: benzyl (2S)-2-amino-3-phenylpropanoate;4-methylbenzenesulfonic acid
• InChIKey: ZLZGBBIPWXUQST-RSAXXLAASA-N
• INCHI: 1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)N
• Molecular Weight: 427.51
• Reaxy-Rn: 3900183
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3900183&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: Alpha amino acid esters p-Methylbenzenesulfonates Tosyl compounds Amphetamines and derivatives Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aralkylamines Fatty acid esters Sulfonyls Quaternary ammonium salts Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic cations
• Molecular Framework: Not available
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - P-methylbenzenesulfonate - Amphetamine or derivatives - Benzyloxycarbonyl - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Fatty acid ester - Aralkylamine - Toluene - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Quaternary ammonium salt - Sulfonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Primary amine - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Amine - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic cation - 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

• Specific Rotation[α]: -6.0 ～ -8.0 deg(C=1, methanol)
• Melt Point(°C): 168 °C
• Molecular Weight: 427.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 427.145 Da
• Monoisotopic Mass: 427.145 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 474.000
• 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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