L-Leucine benzyl ester p-toluenesulfonate salt - ≥98% , CAS No.1738-77-8

CAS: 1738-77-8 Cat. No.: L113139 Molecular Weight: 393.5 Beilstein Registry Number: 3566840 EC Number: 217-095-1

GRADE & PURITY ≥98%

Synonyms

PD196390 | 5'-Chloro-3-hydroxy-2'-methoxy-2-naphthanilide | leucine benzyl ester p-toluenesulfonate | DTXSID70169658 | EINECS 217-095-1 | L-Leucine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | H-Leu-OBzl.Tos-OH | H-Leu-OBzl TsOH | HY-W002303 | (S

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PD196390 | 5'-Chloro-3-hydroxy-2'-methoxy-2-naphthanilide | leucine benzyl ester p-toluenesulfonate | DTXSID70169658 | EINECS 217-095-1 | L-Leucine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | H-Leu-OBzl.Tos-OH | H-Leu-OBzl TsOH | HY-W002303 | (S

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195804
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195804
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CC(C(=O)OCC1=CC=CC=C1)N
• IUPAC Name: benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid
• InChIKey: QTQGHKVYLQBJLO-YDALLXLXSA-N
• INCHI: 1S/C13H19NO2.C7H8O3S/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10,12H,8-9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@@H](C(=O)OCC1=CC=CC=C1)N
• WGK Germany: 3
• Molecular Weight: 393.5
• Beilstein: 3566840
• Reaxy-Rn: 4117988
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4117988&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 Leucine 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: Leucine and derivatives
• Alternative Parents: Alpha amino acid esters p-Methylbenzenesulfonates Tosyl compounds Benzyloxycarbonyls Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Fatty acid esters Sulfonyls Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Leucine or derivatives - Alpha-amino acid ester - P-methylbenzenesulfonate - Benzyloxycarbonyl - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Fatty acid ester - Toluene - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Hydrocarbon derivative - Organosulfur compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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

• Solubility: Soluble in Methanol
• Specific Rotation[α]: 5 ° (C=2, DMF)
• Melt Point(°C): 151-155°C
• Molecular Weight: 393.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 393.161 Da
• Monoisotopic Mass: 393.161 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 416.000
• 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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