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

Overview

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

Specifications

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective HDAC6 substrate. Active in vitro .

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class 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
• Class: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• Molecular Weight: 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