Isoleucyl-Proline - ≥98% , CAS No.37462-92-3

CAS: 37462-92-3 Cat. No.: I1345729 PubChem CID: 444876

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)N1CCCC1C(=O)O)N
• IUPAC Name: (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• InChIKey: BBIXOODYWPFNDT-CIUDSAMLSA-N
• INCHI: 1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N
• Alternate CAS: 37462-92-3
• PubChem CID: 444876

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: Isoleucine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Pyrrolidine carboxylic acids N-acylpyrrolidines Tertiary carboxylic acid amides Amino acids Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Monoalkylamines
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Isoleucine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Proline or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organoheterocyclic compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aliphatic heteromonocyclic 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: dipeptide

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: 228.290 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 228.147 Da
• Monoisotopic Mass: 228.147 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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