Tos-gly-pro-lys-pna - ≥97% , CAS No.73392-19-5

CAS: 73392-19-5 Cat. No.: T1046643 PubChem CID: 16220038

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
• InChIKey: PEHDMKYTTRTXSH-GOTSBHOMSA-N
• INCHI: 1S/C26H34N6O7S/c1-18-7-13-21(14-8-18)40(38,39)28-17-24(33)31-16-4-6-23(31)26(35)30-22(5-2-3-15-27)25(34)29-19-9-11-20(12-10-19)32(36)37/h7-14,22-23,28H,2-6,15-17,27H2,1H3,(H,29,34)(H,30,35)/t22-,23-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 16220038

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: Proline and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides P-toluenesulfonamides Benzenesulfonamides Anilides Benzenesulfonyl compounds Nitrobenzenes Pyrrolidinecarboxamides N-acylpyrrolidines N-arylamides Nitroaromatic compounds Organosulfonamides Fatty amides Aminosulfonyl compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic salts Organic zwitterions Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - N-acyl-alpha amino acid or derivatives - Proline or derivatives - Alpha-amino acid amide - P-toluenesulfonamide - Tosyl compound - Benzenesulfonamide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Anilide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - N-arylamide - Pyrrolidine-2-carboxamide - Toluene - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Organosulfonic acid amide - Benzenoid - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Pyrrolidine - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - C-nitro compound - Organic nitro compound - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Amine - Organic oxide - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Primary amine - Organic salt - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 574.700 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 574.221 Da
• Monoisotopic Mass: 574.221 Da
• Topological Polar Surface Area: 205.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 982.000
• 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