TC-I 15 - ≥98%(HPLC) , CAS No.916734-43-5

CAS: 916734-43-5 Cat. No.: T287016 Summenformel: C₂₃H₂₈N₄O₆S₂ Molekulargewicht: 520.62 PubChem CID: 90488948

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[[(4R)-5,5-Dimethyl-3-(phenylsulfonyl)-4-thiazolidinyl]carbonyl]-3-[[[(phenylmethyl)amino]carbonyl]amino]-L-alanine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

N-[[(4R)-5,5-Dimethyl-3-(phenylsulfonyl)-4-thiazolidinyl]carbonyl]-3-[[[(phenylmethyl)amino]carbonyl]amino]-L-alanine

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

Potentα2β1integrin inhibitor (IC50values for the inhibition of human platelet adhesion to type I collagen are 12 and 715 nM for platelets under static conditions and under flow, respectively). Displays selectivity forα2β1overαvβ3,α5β1,α6β1andαIIbβ3at conc

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥98%(HPLC)

Namen und Kennungen

Kanonisches Lächeln

CC1(C(N(CS1)S(=O)(=O)C2=CC=CC=C2)C(=O)NC(CNC(=O)NCC3=CC=CC=C3)C(=O)O)C

IUPAC Name

(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid

InChIKey

XKLHCUGVLCGKKX-RBUKOAKNSA-N

INCHI

1S/C23H28N4O6S2/c1-23(2)19(27(15-34-23)35(32,33)17-11-7-4-8-12-17)20(28)26-18(21(29)30)14-25-22(31)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19+/m0/s1

Isomere SMILES

CC1([C@H](N(CS1)S(=O)(=O)C2=CC=CC=C2)C(=O)N[C@@H](CNC(=O)NCC3=CC=CC=C3)C(=O)O)C

PubChem CID

90488948

Molekulargewicht

520.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 N-acyl-alpha amino acids and derivatives
              • Ebene8 N-acyl-alpha amino acids
                • Ebene9 N-acyl-L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Thiazolidines Sulfonyls Ureas Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Benzenesulfonamide - Benzenesulfonyl group - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazolidine - Carboxamide group - Secondary carboxylic acid amide - Urea - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Dialkylthioether - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 52.06, Max Conc. mM: 100; Solvent:1eq. NaOH, Max Conc. mg/mL: 26.03, Max Conc. mM: 50
• Molekulargewicht: 520.600 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 520.145 Da
• Monoisotopic Mass: 520.145 Da
• Topological Polar Surface Area: 179.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 864.000
• 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