Val-Ala-PAB - ≥99% , CAS No.1343476-44-7

CAS: 1343476-44-7 Cat. No.: V999236 Molecular Weight: 293.36 PubChem CID: 68223172

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)CO)N
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
• InChIKey: NNWYWNRCBPYLML-GWCFXTLKSA-N
• INCHI: 1S/C15H23N3O3/c1-9(2)13(16)15(21)17-10(3)14(20)18-12-6-4-11(8-19)5-7-12/h4-7,9-10,13,19H,8,16H2,1-3H3,(H,17,21)(H,18,20)/t10-,13-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](C(C)C)N
• Alternate CAS: 1343476-44-7
• PubChem CID: 68223172
• Molecular Weight: 293.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Anilides N-arylamides Benzyl alcohols N-acyl amines Carboxylic acid amides Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Anilide - N-arylamide - Benzyl alcohol - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Carboxamide group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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: 293.360 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 293.174 Da
• Monoisotopic Mass: 293.174 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 352.000
• 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: 1