Pro-gly-ome tfa - ≥98% , CAS No.634922-10-4

CAS: 634922-10-4 Cat. No.: P963699 Peso molecular: 300.23 PubChem CID: 56972861

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)CNC(=O)C1CCCN1.C(=O)(C(F)(F)F)O
• IUPAC Name: methyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
• InChIKey: QMLSRQCKLLGODS-RGMNGODLSA-N
• INCHI: 1S/C8H14N2O3.C2HF3O2/c1-13-7(11)5-10-8(12)6-3-2-4-9-6;3-2(4,5)1(6)7/h6,9H,2-5H2,1H3,(H,10,12);(H,6,7)/t6-;/m0./s1
• Isómeros SMILES: COC(=O)CNC(=O)[C@@H]1CCCN1.C(=O)(C(F)(F)F)O
• PubChem CID: 56972861
• Peso molecular: 300.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Proline and derivatives Alpha amino acid esters N-acyl-alpha amino acids and derivatives Alpha amino acid amides Pyrrolidinecarboxamides Alpha-halocarboxylic acids Methyl esters Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Dialkylamines Monocarboxylic acids and derivatives Carbonyl compounds Alkyl fluorides Organopnictogen compounds Organofluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Alpha peptide - Alpha-amino acid ester - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Methyl ester - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Secondary amine - Organoheterocyclic compound - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Organonitrogen compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organofluoride - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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: 300.230 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 300.093 Da
• Monoisotopic Mass: 300.093 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 289.000
• 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: 2

XLogP3