4553-3814 Screening compound: 4-(2,5-dimethylanilino)-2-[(2-hydroxyethyl)amino]-4-oxobutanoic acid

4553-3814 Screening compound: 4-(2,5-dimethylanilino)-2-[(2-hydroxyethyl)amino]-4-oxobutanoic acid
4553-3814 Screening compound: 4-(2,5-dimethylanilino)-2-[(2-hydroxyethyl)amino]-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4553-3814
4-(2,5-dimethylanilino)-2-[(2-hydroxyethyl)amino]-4-oxobutanoic 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

4553-3814

Molecular Formula

C14H20N2O4 (C14 H20 N2 O4)

Compound Name

4-(2,5-dimethylanilino)-2-[(2-hydroxyethyl)amino]-4-oxobutanoic acid

IUPAC name

3-[(25-dimethylphenyl)carbamoyl]-2-[(2-hydroxyethyl)amino]propanoic acid

SMILES

Cc1cc(NC(CC(C(O)=O)NCCO)=O)c(C)cc1

InChI

InChI=1S/C14H20N2O4/c1-9-3-4-10(2)11(7-9)16-13(18)8-12(14(19)20)15-5-6-17/h3-4,7,12,15,17H,5-6,8H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1

InChI Key

WTFPWOPFHJEHNT-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD03826916

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

280.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

-1.215

Distribution Coefficient, logD

-4.334

Water Solubility, LogSw

-1.67

Polar Surface Area

79.054

Acid Dissociation Constant (pKa)

2.41

Base Dissociation Constant (pKb)

7.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

4553-3814 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 4553-3814 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4553-3814?
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What is the minimum amount of 4553-3814 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4553-3814
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4553-3814
  • 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 4553-3814 available by request