N-Me-leu-obzl p-tosylate - ≥95% , CAS No.42807-66-9

CAS: 42807-66-9 Cat. No.: N184493 Molecular Weight: 407.5 PubChem CID: 56777371

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CC(C(=O)OCC1=CC=CC=C1)NC
• IUPAC Name: benzyl (2S)-4-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
• InChIKey: HQAGSSPEDLUVSS-ZOWNYOTGSA-N
• INCHI: 1S/C14H21NO2.C7H8O3S/c1-11(2)9-13(15-3)14(16)17-10-12-7-5-4-6-8-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,11,13,15H,9-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/t13-;/m0./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@@H](C(=O)OCC1=CC=CC=C1)NC
• PubChem CID: 56777371
• Molecular Weight: 407.5

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 Dialkylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Leucine 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 - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Secondary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - 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

• Molecular Weight: 407.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 407.177 Da
• Monoisotopic Mass: 407.177 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 429.000
• 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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