DL-allo-Isoleucine - ≥97% , CAS No.3107-04-8

CAS: 3107-04-8 Cat. No.: D465658 Summenformel: CH₃CH₂CH(CH₃)CH(NH₂)COOH Molekulargewicht: 131.17 Beilstein Registry Number: 1721795

GRADE & PURITY ≥97%

Synonyms

Isoleucine, allo- | NSC206282 | NSC-206282 | SR-01000944853 | MFCD00064221 | l-isoleucine-2-d1 | H-DL-allo-Ile-OH | L-Isoleucine, threo- | AS-49219 | A0212 | Pentanoic acid, [S-(R*,R*)]- | (2r,3r)-2-amino-3-methyl-pentanoic acid | FD3037 | Isoleucine, thr

Storage

Room temperature

Übersicht

Application：

DL-allo-Isoleucine is used in the preparation of chiral pyrrolidone derivatives and their application as herbicides.

Specifications

Synonyme

Isoleucine, allo- | NSC206282 | NSC-206282 | SR-01000944853 | MFCD00064221 | l-isoleucine-2-d1 | H-DL-allo-Ile-OH | L-Isoleucine, threo- | AS-49219 | A0212 | Pentanoic acid, [S-(R*,R*)]- | (2r,3r)-2-amino-3-methyl-pentanoic acid | FD3037 | Isoleucine, thr

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504750417

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750417

Kanonisches Lächeln

CCC(C)C(C(=O)O)N

IUPAC Name

2-amino-3-methylpentanoic acid

InChIKey

AGPKZVBTJJNPAG-UHFFFAOYSA-N

INCHI

1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)

Isomere SMILES

CCC(C)C(C(=O)O)N

Molekulargewicht

131.17

Beilstein

1721795

Reaxy-Rn

1721790

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1721790&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Isoleucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 acids Methyl-branched fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isoleucine or derivatives - Alpha-amino acid - Branched fatty acid - Methyl-branched fatty acid - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Beschreibung: 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: alpha-amino acid - branched-chain amino acid

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): Not applicable
• Flammpunkt (°C): Not applicable
• Schmelzpunkt (°C): ~285℃ (dec.)
• Molekulargewicht: 131.170 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 131.095 Da
• Monoisotopic Mass: 131.095 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1