5989-3317 Screening compound: ethyl 2-[4-(N-ethyl-2-phenoxyacetamido)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

5989-3317 Screening compound: ethyl 2-[4-(N-ethyl-2-phenoxyacetamido)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
5989-3317 Screening compound: ethyl 2-[4-(N-ethyl-2-phenoxyacetamido)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5989-3317
ethyl 2-[4-(N-ethyl-2-phenoxyacetamido)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5989-3317

Molecular Formula

C21H22F3NO5 (C21 H22 F3 NO5)

Compound Name

ethyl 2-[4-(N-ethyl-2-phenoxyacetamido)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

IUPAC name

ethyl 2-[4-(N-ethyl-2-phenoxyacetamido)phenyl]-333-trifluoro-2-hydroxypropanoate

SMILES

CCN(C(COc1ccccc1)=O)c1ccc(C(C(F)(F)F)(C(OCC)=O)O)cc1

InChI

InChI=1S/C21H22F3NO5/c1-3-25(18(26)14-30-17-8-6-5-7-9-17)16-12-10-15(11-13-16)20(28,21(22,23)24)19(27)29-4-2/h5-13,28H,3-4,14H2,1-2H3/t20-/m1/s1

InChI Key

KJRPJDDBJUKQSP-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD00339419

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.541

Distribution Coefficient, logD

3.541

Water Solubility, LogSw

-3.47

Polar Surface Area

58.379

Acid Dissociation Constant (pKa)

11.44

Base Dissociation Constant (pKb)

0.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

5989-3317 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5989-3317 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5989-3317?
Check Price and Availability of 5989-3317, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5989-3317 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5989-3317
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5989-3317
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5989-3317 available by request