BATCP - ≥98% , CAS No.787549-23-9

CAS: 787549-23-9 Cat. No.: B275551 Formule: C₂₃H₂₈F₃N₃O₆ Poids moléculaire: 499.48

GRADE & PURITY ≥98%

Synonyms

DTXSID50460034 | tert-Butyl (S)-(6-acetamido-1-oxo-1-((2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl)amino)hexan-2-yl)carbamate | BATCP | ba-tcp | tert-butyl N-[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamate | BATC

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Vue d’ensemble

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonymes

DTXSID50460034 | tert-Butyl (S)-(6-acetamido-1-oxo-1-((2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl)amino)hexan-2-yl)carbamate | BATCP | ba-tcp | tert-butyl N-[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamate | BATC

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Selective HDAC6 substrate. Active in vitro .

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528763368
• Sourires canoniques: CC(=O)NCCCCC(C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamate
• InChIKey: NVKNRJCOVHAZDK-KRWDZBQOSA-N
• INCHI: 1S/C23H28F3N3O6/c1-13(30)27-10-6-5-7-17(29-21(33)35-22(2,3)4)20(32)28-14-8-9-15-16(23(24,25)26)12-19(31)34-18(15)11-14/h8-9,11-12,17H,5-7,10H2,1-4H3,(H,27,30)(H,28,32)(H,29,33)/t17-/m0/s1
• Isomères SMILES: CC(=O)NCCCC[C@@H](C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)OC(C)(C)C
• Poids moléculaire: 499.48
• Reaxy-Rn: 38083303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38083303&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Coumarins and derivatives 1-benzopyrans N-arylamides Pyranones and derivatives Benzenoids Fatty amides Acetamides Carbamate esters Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Coumarin - Benzopyran - 1-benzopyran - N-arylamide - Pyranone - Fatty amide - Pyran - Benzenoid - Fatty acyl - Heteroaromatic compound - Acetamide - Carbamic acid ester - Secondary carboxylic acid amide - Carboxamide group - Lactone - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Alkyl fluoride - Organopnictogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• Poids moléculaire: 499.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 499.193 Da
• Monoisotopic Mass: 499.193 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 837.000
• 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: 1