D052-0113 Screening compound: 3-[(acetyloxy)methyl]-7-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D052-0113 Screening compound: 3-[(acetyloxy)methyl]-7-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D052-0113 Screening compound: 3-[(acetyloxy)methyl]-7-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D052-0113
3-[(acetyloxy)methyl]-7-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

D052-0113

Molecular Formula

C19H23ClN4O6S (C19 H23 ClN4 O6 S)

Compound Name

3-[(acetyloxy)methyl]-7-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

3-[(acetyloxy)methyl]-7-[3-(4-chloro-35-dimethyl-1H-pyrazol-1-yl)-2-methylpropanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

CC(Cn1nc(C)c(Cl)c1C)C(NC(C1SCC(COC(C)=O)=C(C(O)=O)N11)C1=O)=O

InChI

InChI=1S/C19H23ClN4O6S/c1-8(5-23-10(3)13(20)9(2)22-23)16(26)21-14-17(27)24-15(19(28)29)12(6-30-11(4)25)7-31-18(14)24/h8,14,18H,5-7H2,1-4H3,(H,21,26)(H,28,29)

InChI Key

GLWRNZFZGQSOCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05666992

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.93

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.306

Distribution Coefficient, logD

-5.321

Water Solubility, LogSw

-2.55

Polar Surface Area

105.502

Acid Dissociation Constant (pKa)

2.44

Base Dissociation Constant (pKb)

1.98

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.60

D052-0113 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 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 D052-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0113?
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What is the minimum amount of D052-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0113
  • 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 D052-0113 available by request