Boc-L-valine hydroxysuccinimide ester , CAS No.294911

CAS: 294911 Cat. No.: B996306 Molecular Weight: 314.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• InChIKey: POBDBYGSGKMZPH-UHFFFAOYSA-N
• INCHI: 1S/C14H22N2O6/c1-8(2)11(15-13(20)21-14(3,4)5)12(19)22-16-9(17)6-7-10(16)18/h8,11H,6-7H2,1-5H3,(H,15,20)
• Molecular Weight: 314.330

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: Pyrrolidine-2-ones Dicarboximides Carbamate esters Organic carbonic acids and derivatives Lactams Carboxylic acid salts Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Carbamic acid ester - Carboxylic acid salt - Lactam - Carbonic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic salt - 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: 314.330 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 314.148 Da
• Monoisotopic Mass: 314.148 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 464.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1