4553-3782 Screening compound: 2-(isobutylamino)-4-oxo-4-(4-toluidino)butanoic acid

4553-3782 Screening compound: 2-(isobutylamino)-4-oxo-4-(4-toluidino)butanoic acid
4553-3782 Screening compound: 2-(isobutylamino)-4-oxo-4-(4-toluidino)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4553-3782
2-(isobutylamino)-4-oxo-4-(4-toluidino)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

4553-3782

Molecular Formula

C15H22N2O3 (C15 H22 N2 O3)

Compound Name

2-(isobutylamino)-4-oxo-4-(4-toluidino)butanoic acid

IUPAC name

3-[(4-methylphenyl)carbamoyl]-2-[(2-methylpropyl)amino]propanoic acid

SMILES

CC(C)CNC(CC(Nc1ccc(C)cc1)=O)C(O)=O

InChI

InChI=1S/C15H22N2O3/c1-10(2)9-16-13(15(19)20)8-14(18)17-12-6-4-11(3)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t13-/m0/s1

InChI Key

ASFIOQQPALBEKZ-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD02943944

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

278.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.141

Distribution Coefficient, logD

-1.979

Water Solubility, LogSw

-1.79

Polar Surface Area

63.255

Acid Dissociation Constant (pKa)

2.41

Base Dissociation Constant (pKb)

8.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.67

4553-3782 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

Dark Chemical Matter Library (18430 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Structure:
  • Pool
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4553-3782 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4553-3782?
Check Price and Availability of 4553-3782, 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 4553-3782 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4553-3782
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4553-3782
  • 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 4553-3782 available by request