8008-3420 Screening compound: 2-(3-chloro-4-methylanilino)-2-oxoethyl 2-(benzoylamino)-4-(methylsulfanyl)butanoate

8008-3420 Screening compound: 2-(3-chloro-4-methylanilino)-2-oxoethyl 2-(benzoylamino)-4-(methylsulfanyl)butanoate
8008-3420 Screening compound: 2-(3-chloro-4-methylanilino)-2-oxoethyl 2-(benzoylamino)-4-(methylsulfanyl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-3420
2-(3-chloro-4-methylanilino)-2-oxoethyl 2-(benzoylamino)-4-(methylsulfanyl)butanoate

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

8008-3420

Molecular Formula

C21H23ClN2O4S (C21 H23 ClN2 O4 S)

Compound Name

2-(3-chloro-4-methylanilino)-2-oxoethyl 2-(benzoylamino)-4-(methylsulfanyl)butanoate

IUPAC name

[(3-chloro-4-methylphenyl)carbamoyl]methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate

SMILES

Cc(ccc(NC(COC(C(CCSC)NC(c1ccccc1)=O)=O)=O)c1)c1Cl

InChI

InChI=1S/C21H23ClN2O4S/c1-14-8-9-16(12-17(14)22)23-19(25)13-28-21(27)18(10-11-29-2)24-20(26)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,25)(H,24,26)/t18-/m0/s1

InChI Key

YEJRAHWZXXKOQR-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01306000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.94

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.069

Distribution Coefficient, logD

4.068

Water Solubility, LogSw

-4.34

Polar Surface Area

68.561

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

0.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.57

8008-3420 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8008-3420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-3420?
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What is the minimum amount of 8008-3420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-3420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-3420
  • 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 8008-3420 available by request