8006-4090 Screening compound: benzyl 2-[(2,4-dimethylphenyl)carbamoyl]-5-oxopyrrolidine-1-carboxylate

8006-4090 Screening compound: benzyl 2-[(2,4-dimethylphenyl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
8006-4090 Screening compound: benzyl 2-[(2,4-dimethylphenyl)carbamoyl]-5-oxopyrrolidine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-4090
benzyl 2-[(2,4-dimethylphenyl)carbamoyl]-5-oxopyrrolidine-1-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

8006-4090

Molecular Formula

C21H22N2O4 (C21 H22 N2 O4)

Compound Name

benzyl 2-[(2,4-dimethylphenyl)carbamoyl]-5-oxopyrrolidine-1-carboxylate

IUPAC name

benzyl 2-[(24-dimethylphenyl)carbamoyl]-5-oxopyrrolidine-1-carboxylate

SMILES

Cc(cc1)cc(C)c1NC(C(CC1)N(C(OCc2ccccc2)=O)C1=O)=O

InChI

InChI=1S/C21H22N2O4/c1-14-8-9-17(15(2)12-14)22-20(25)18-10-11-19(24)23(18)21(26)27-13-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,25)/t18-/m1/s1

InChI Key

HJUNCBBLZGCIOU-GOSISDBHSA-N

MDL Number (MFCD)

MFCD00824904

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.091

Distribution Coefficient, logD

3.091

Water Solubility, LogSw

-3.25

Polar Surface Area

58.420

Acid Dissociation Constant (pKa)

11.96

Base Dissociation Constant (pKb)

0.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

8006-4090 in Drug Discovery

Included in Screening Libraries

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

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8006-4090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-4090?
Check Price and Availability of 8006-4090, 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 8006-4090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-4090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-4090
  • 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 8006-4090 available by request