3013-0274 Screening compound: 3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3013-0274 Screening compound: 3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
3013-0274 Screening compound: 3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3013-0274
3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-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

3013-0274

Molecular Formula

C20H23N5O6S (C20 H23 N5 O6 S)

Compound Name

3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

IUPAC name

33-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES

CC(C)(C1C(O)=O)SC(C2NC(C(c3ccccc3)NC(N(CCN3)C3=O)=O)=O)N1C2=O

InChI

InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)

InChI Key

JTWOMNBEOCYFNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00767913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.5

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.075

Distribution Coefficient, logD

-3.471

Water Solubility, LogSw

-2.03

Polar Surface Area

120.735

Acid Dissociation Constant (pKa)

2.85

Base Dissociation Constant (pKb)

6.68

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

45.00

3013-0274 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3013-0274 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3013-0274?
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What is the minimum amount of 3013-0274 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3013-0274
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3013-0274
  • 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 3013-0274 available by request