Prolylleucine - ≥98% , CAS No.61596-47-2

CAS: 61596-47-2 Cat. No.: P768904 PubChem CID: 173815

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Prolylleucine is a dipeptide containing branched-chain amino acids.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)OCC2=CC=CC=C2
• IUPAC Name: (2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid
• InChIKey: YCYXUKRYYSXSLJ-CVEARBPZSA-N
• INCHI: 1S/C19H26N2O5/c1-13(2)11-15(18(23)24)20-17(22)16-9-6-10-21(16)19(25)26-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)(H,23,24)/t15-,16+/m1/s1
• Isomeric SMILES: CC(C)C[C@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2
• Alternate CAS: 61596-47-2
• PubChem CID: 173815
• MeSH Entry Terms: Pro-Leu;prolylleucine;prolylleucine, (D-Leu-D-Pro)-isomer;prolylleucine, (L-Leu-D-Pro)-isomer;prolylleucine, (L-Leu-L-Pro)-isomer;Z-Pro-D-Leu

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: Leucine and derivatives Proline and derivatives N-acyl-alpha amino acids Alpha amino acid amides Benzyloxycarbonyls Pyrrolidinecarboxamides Pyrrolidine carboxylic acids Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Leucine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid amide - Benzyloxycarbonyl - Alpha-amino acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Pyrrolidine - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic 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: 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: 362.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 362.184 Da
• Monoisotopic Mass: 362.184 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 502.000
• 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