5202-0591 Screening compound: 3-carbamoyl-2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}propanoic acid

5202-0591 Screening compound: 3-carbamoyl-2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}propanoic acid
5202-0591 Screening compound: 3-carbamoyl-2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5202-0591
3-carbamoyl-2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}propanoic 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

5202-0591

Molecular Formula

C11H14N2O7 (C11 H14 N2 O7)

Compound Name

3-carbamoyl-2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}propanoic acid

IUPAC name

3-carbamoyl-2-{[(22-dimethyl-46-dioxo-13-dioxan-5-ylidene)methyl]amino}propanoic acid

SMILES

CC(C)(OC(C1=CNC(CC(N)=O)C(O)=O)=O)OC1=O

InChI

InChI=1S/C11H14N2O7/c1-11(2)19-9(17)5(10(18)20-11)4-13-6(8(15)16)3-7(12)14/h4,6,13H,3H2,1-2H3,(H2,12,14)(H,15,16)/t6-/m0/s1

InChI Key

JSXKQUCXRQZGBE-LURJTMIESA-N

MDL Number (MFCD)

MFCD07435244

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

286.24

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-2.229

Distribution Coefficient, logD

-5.111

Water Solubility, LogSw

-0.65

Polar Surface Area

116.065

Acid Dissociation Constant (pKa)

4.52

Base Dissociation Constant (pKb)

4.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

5202-0591 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5202-0591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5202-0591?
Check Price and Availability of 5202-0591, 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 5202-0591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5202-0591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5202-0591
  • 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 5202-0591 available by request