H-Ala-Pro-AFC - ≥97% , CAS No.125791-92-6

CAS: 125791-92-6 Cat. No.: H931129 Molecular Weight: 397.300

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F)N
• IUPAC Name: (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
• InChIKey: GGRRKBLWOMKWNS-ZANVPECISA-N
• INCHI: 1S/C18H18F3N3O4/c1-9(22)17(27)24-6-2-3-13(24)16(26)23-10-4-5-11-12(18(19,20)21)8-15(25)28-14(11)7-10/h4-5,7-9,13H,2-3,6,22H2,1H3,(H,23,26)/t9-,13-/m0/s1
• Molecular Weight: 397.300

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: Proline and derivatives Alpha amino acid amides Coumarins and derivatives 1-benzopyrans Pyrrolidinecarboxamides N-arylamides N-acylpyrrolidines Pyranones and derivatives Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Proline or derivatives - Alpha-amino acid amide - Coumarin - Alpha-amino acid or derivatives - Benzopyran - 1-benzopyran - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-arylamide - Pyranone - Pyran - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactone - Organoheterocyclic compound - Azacycle - Oxacycle - Alkyl halide - Organohalogen compound - Organofluoride - Primary aliphatic amine - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Primary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Aromatic heteropolycyclic 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: 397.300 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 397.125 Da
• Monoisotopic Mass: 397.125 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 694.000
• 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