H-Val-pNA - ≥98% , CAS No.52084-13-6

CAS: 52084-13-6 Cat. No.: H710244 PubChem CID: 7408190

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N
• IUPAC Name: (2S)-2-amino-3-methyl-N-(4-nitrophenyl)butanamide
• InChIKey: IFIZCLBWDPSXDM-JTQLQIEISA-N
• INCHI: 1S/C11H15N3O3/c1-7(2)10(12)11(15)13-8-3-5-9(6-4-8)14(16)17/h3-7,10H,12H2,1-2H3,(H,13,15)/t10-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N
• Alternate CAS: 52084-13-6
• PubChem CID: 7408190

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 Nitrobenzenes Anilides Nitroaromatic compounds N-arylamides Fatty amides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Monocyclic benzene moiety - Fatty amide - Benzenoid - Fatty acyl - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Carbonyl group - Primary amine - Organic oxide - Organic zwitterion - Aromatic homomonocyclic 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: 237.250 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 237.111 Da
• Monoisotopic Mass: 237.111 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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: 1

References

1. Mingyue Zhang, Jiani Pu, Yushan Cui, Jianan Sun, Hao Dong, Xiangzhao Mao.  (2024)  In Silico Enzymolysis-Guided Mining of Aminopeptidases with Molecular Insights into Their Substrate Specificity Mechanism.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:39635764] [10.1021/acs.jafc.4c07713]