L-Isoleucine t-butyl ester hydrochloride - ≥97% , CAS No.69320-89-4

CAS: 69320-89-4 Cat. No.: I113276 Molecular Weight: 223.7 Beilstein Registry Number: 4(4)2778 EC Number: 880-671-1

GRADE & PURITY ≥97%

Synonyms

(2S,3S)-TERT-BUTYL 2-AMINO-3-METHYLPENTANOATE HCL | I0685 | MFCD00058015 | AS-31709 | L-Isoleucine tert-butyl ester HCl | tert-Butyl L-isoleucinate hydrochloride | A804296 | L-Isoleucine t-butyl ester HCl | tert-Butyl isoleucinate--hydrogen chloride (1/1)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Application：

It is used as a pharmaceutical industry. t is an important raw material and intermediate used in organic synthesis, agrochemicals and dyestuffs.

Specifications

Synonyms

(2S, 3S)-TERT-BUTYL 2-AMINO-3-METHYLPENTANOATE HCL | I0685 | MFCD00058015 | AS-31709 | L-Isoleucine tert-butyl ester HCl | tert-Butyl L-isoleucinate hydrochloride | A804296 | L-Isoleucine t-butyl ester HCl | tert-Butyl isoleucinate--hydrogen chloride (1/1)

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197661
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197661
• Canonical Smiles: CCC(C)C(C(=O)OC(C)(C)C)N.Cl
• IUPAC Name: tert-butyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
• InChIKey: IFRYMHOZFAPYPJ-WSZWBAFRSA-N
• INCHI: 1S/C10H21NO2.ClH/c1-6-7(2)8(11)9(12)13-10(3,4)5;/h7-8H,6,11H2,1-5H3;1H/t7-,8-;/m0./s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)OC(C)(C)C)N.Cl
• Alternate CAS: 16874-08-1
• Molecular Weight: 223.7
• Beilstein: 4(4)2778
• Reaxy-Rn: 6299286
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6299286&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 Isoleucine 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: Isoleucine and derivatives
• Alternative Parents: Alpha amino acid esters Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isoleucine or derivatives - Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: Air sensitive
• Specific Rotation[α]: 15 ° (C=1, H2O)
• Melt Point(°C): 185-190°C
• Molecular Weight: 223.740 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 223.134 Da
• Monoisotopic Mass: 223.134 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 172.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

XLogP3