4249-0021 Screening compound: ethyl 2-(2-{[2-acetamido-4-(methylsulfanyl)butanoyl]oxy}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

4249-0021 Screening compound: ethyl 2-(2-{[2-acetamido-4-(methylsulfanyl)butanoyl]oxy}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
4249-0021 Screening compound: ethyl 2-(2-{[2-acetamido-4-(methylsulfanyl)butanoyl]oxy}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4249-0021
ethyl 2-(2-{[2-acetamido-4-(methylsulfanyl)butanoyl]oxy}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

4249-0021

Molecular Formula

C20H28N2O6S2 (C20 H28 N2 O6 S2)

Compound Name

ethyl 2-(2-{[2-acetamido-4-(methylsulfanyl)butanoyl]oxy}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(2-{[2-acetamido-4-(methylsulfanyl)butanoyl]oxy}acetamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(COC(C(CCSC)NC(C)=O)=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H28N2O6S2/c1-4-27-20(26)17-13-7-5-6-8-15(13)30-18(17)22-16(24)11-28-19(25)14(9-10-29-3)21-12(2)23/h14H,4-11H2,1-3H3,(H,21,23)(H,22,24)/t14-/m0/s1

InChI Key

VYTLBSQWJHOIFX-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD01581003

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.58

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.235

Distribution Coefficient, logD

0.136

Water Solubility, LogSw

-2.57

Polar Surface Area

89.200

Acid Dissociation Constant (pKa)

5.30

Base Dissociation Constant (pKb)

-1.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

4249-0021 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4249-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4249-0021?
Check Price and Availability of 4249-0021, 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 4249-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4249-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4249-0021
  • 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 4249-0021 available by request