N-(N-((Phenylmethoxy)carbonyl)-L-leucyl)-L-isoleucine - ≥95% , CAS No.42537-96-2

CAS: 42537-96-2 Cat. No.: N1000092 Número EC: 255-875-3 PubChem CID: 6451892

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1
• IUPAC Name: (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
• InChIKey: VFBACQGDAHTASH-XIRDDKMYSA-N
• INCHI: 1S/C20H30N2O5/c1-5-14(4)17(19(24)25)22-18(23)16(11-13(2)3)21-20(26)27-12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)/t14-,16-,17-/m0/s1
• Isómeros SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
• CAS alternativo: 42537-96-2
• PubChem CID: 6451892

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Leucine and derivatives Isoleucine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Benzyloxycarbonyls N-acyl amines Carbamate esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Isoleucine or derivatives - Leucine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Benzyloxycarbonyl - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - N-acyl-amine - Carbamic acid ester - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 378.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 378.215 Da
• Monoisotopic Mass: 378.215 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 489.000
• 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