L-Glutamic acid dibenzyl ester 4-toluenesulfonate - ≥98% , CAS No.2791-84-6

CAS: 2791-84-6 Cat. No.: G117190 Molecular Weight: 499.58

GRADE & PURITY ≥98%

Synonyms

A819246 | Glu(OBzl)-OBzl.TosOH | L-glutamic acid dibenzyl ester p-toluenesulfonate salt | dibenzyl (2S)-2-aminopentanedioate;4-methylbenzenesulfonic acid | EINECS 220-522-4 | FD21435 | Q-101537 | H-Glu(OBzl)-OBzl 4-tosylate | L-Glutamic acid dibenzyl este

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A819246 | Glu(OBzl)-OBzl.TosOH | L-glutamic acid dibenzyl ester p-toluenesulfonate salt | dibenzyl (2S)-2-aminopentanedioate;4-methylbenzenesulfonic acid | EINECS 220-522-4 | FD21435 | Q-101537 | H-Glu(OBzl)-OBzl 4-tosylate | L-Glutamic acid dibenzyl este

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198381
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198381
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)N
• IUPAC Name: dibenzyl (2S)-2-aminopentanedioate;4-methylbenzenesulfonic acid
• InChIKey: HVZUAIVKRYGQRM-LMOVPXPDSA-N
• INCHI: 1S/C19H21NO4.C7H8O3S/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17H,11-14,20H2;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CC[C@@H](C(=O)OCC2=CC=CC=C2)N
• Molecular Weight: 499.58
• Reaxy-Rn: 6564116
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6564116&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 Glutamic acid 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: Glutamic acid and derivatives
• Alternative Parents: Alpha amino acid esters p-Methylbenzenesulfonates Tosyl compounds Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Fatty acid esters Dicarboxylic acids and derivatives Sulfonyls Quaternary ammonium salts Organosulfonic acids Carboxylic acid esters Organic oxides Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic cations
• Molecular Framework: Not available
• Substituents: Glutamic acid or derivatives - Alpha-amino acid ester - P-methylbenzenesulfonate - Benzyloxycarbonyl - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Sulfonyl - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Carboxylic acid ester - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Primary amine - Amine - Organic oxygen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

• Molecular Weight: 499.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 499.166 Da
• Monoisotopic Mass: 499.166 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 593.000
• 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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