Val-boroPro;PT100 , CAS No.1349711-30-3

CAS: 1349711-30-3 Cat. No.: V941313 Molecular Weight: 214.070

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: B(C1CCCN1C(=O)C(C(C)C)N)(O)O
• IUPAC Name: [1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]boronic acid
• InChIKey: FKCMADOPPWWGNZ-UHFFFAOYSA-N
• INCHI: 1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3
• Molecular Weight: 214.070

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 Valine 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: Valine and derivatives
• Alternative Parents: Alpha amino acid amides N-acylpyrrolidines Tertiary carboxylic acid amides Boronic acids Organic metalloid salts Azacyclic compounds Organic oxides Monoalkylboranes Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - N-acylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Boronic acid derivative - Boronic acid - Carboxamide group - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxide - Primary aliphatic amine - Alkylborane - Carbonyl group - Monoalkylborane - Organic oxygen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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: 214.070 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.149 Da
• Monoisotopic Mass: 214.149 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 235.000
• 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

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