8013-2091 Screening compound: methyl 2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoro-2-hydroxypropanoate

8013-2091 Screening compound: methyl 2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoro-2-hydroxypropanoate
8013-2091 Screening compound: methyl 2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoro-2-hydroxypropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2091
methyl 2-{[(benzyloxy)carbonyl]amino}-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

8013-2091

Molecular Formula

C12H12F3NO5 (C12 H12 F3 NO5)

Compound Name

methyl 2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoro-2-hydroxypropanoate

IUPAC name

methyl 2-{[(benzyloxy)carbonyl]amino}-333-trifluoro-2-hydroxypropanoate

SMILES

COC(C(C(F)(F)F)(NC(OCc1ccccc1)=O)O)=O

InChI

InChI=1S/C12H12F3NO5/c1-20-9(17)11(19,12(13,14)15)16-10(18)21-7-8-5-3-2-4-6-8/h2-6,19H,7H2,1H3,(H,16,18)/t11-/m1/s1

InChI Key

MOLRVRSQBNZTTO-LLVKDONJSA-N

MDL Number (MFCD)

MFCD03763694

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

307.23

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.108

Distribution Coefficient, logD

2.047

Water Solubility, LogSw

-2.70

Polar Surface Area

71.156

Acid Dissociation Constant (pKa)

8.22

Base Dissociation Constant (pKb)

-7.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

8013-2091 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

STING Agonist Library (5895 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Immune system
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Others
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8013-2091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2091?
Check Price and Availability of 8013-2091, 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 8013-2091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2091
  • 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 8013-2091 available by request