Y501-8982 Screening compound: 3-[(acetyloxy)methyl]-7-{[(1-ethyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Y501-8982 Screening compound: 3-[(acetyloxy)methyl]-7-{[(1-ethyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Structure Depiction of ChemDiv screening compound Y501-8982
3-[(acetyloxy)methyl]-7-{[(1-ethyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}-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

Y501-8982

Molecular Formula

C16H17N5O8S (C16 H17 N5 O8 S)

Compound Name

3-[(acetyloxy)methyl]-7-{[(1-ethyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

3-[(acetyloxy)methyl]-7-(1-ethyl-4-nitro-1H-pyrazole-5-amido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

CCn1ncc([N+]([O-])=O)c1C(NC(C1SCC(COC(C)=O)=C(C(O)=O)N11)C1=O)=O

InChI

InChI=1S/C16H17N5O8S/c1-3-19-12(9(4-17-19)21(27)28)13(23)18-10-14(24)20-11(16(25)26)8(5-29-7(2)22)6-30-15(10)20/h4,10,15H,3,5-6H2,1-2H3,(H,18,23)(H,25,26)

InChI Key

JDOUQAGLGRDQJU-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.41

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

-0.423

Distribution Coefficient, logD

-6.050

Water Solubility, LogSw

-1.79

Polar Surface Area

136.984

Acid Dissociation Constant (pKa)

1.77

Base Dissociation Constant (pKb)

0.73

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.75

References: we are preparing a list of scientific research reports with Y501-8982 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-8982?
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What is the minimum amount of Y501-8982 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-8982
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-8982
  • 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 Y501-8982 available by request