4401-0042 Screening compound: 4-carbamoyl-2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanoic acid

4401-0042 Screening compound: 4-carbamoyl-2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanoic acid
4401-0042 Screening compound: 4-carbamoyl-2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4401-0042
4-carbamoyl-2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanoic 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

4401-0042

Molecular Formula

C14H20N2O5 (C14 H20 N2 O5)

Compound Name

4-carbamoyl-2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanoic acid

IUPAC name

4-carbamoyl-2-{[(44-dimethyl-26-dioxocyclohexylidene)methyl]amino}butanoic acid

SMILES

CC(C)(CC(C1=CNC(CCC(N)=O)C(O)=O)=O)CC1=O

InChI

InChI=1S/C14H20N2O5/c1-14(2)5-10(17)8(11(18)6-14)7-16-9(13(20)21)3-4-12(15)19/h7,9,16H,3-6H2,1-2H3,(H2,15,19)(H,20,21)/t9-/m0/s1

InChI Key

NETGGYRMTSCHGM-VIFPVBQESA-N

MDL Number (MFCD)

MFCD01831819

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.32

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-1.381

Distribution Coefficient, logD

-3.911

Water Solubility, LogSw

-0.48

Polar Surface Area

101.276

Acid Dissociation Constant (pKa)

4.87

Base Dissociation Constant (pKb)

3.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.10

4401-0042 in Drug Discovery

Included in Screening Libraries

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 4401-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4401-0042?
Check Price and Availability of 4401-0042, 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 4401-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4401-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4401-0042
  • 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 4401-0042 available by request