8016-6961 Screening compound: 3-{[3-(isobutyrylamino)benzoyl]amino}-3-(4-methoxyphenyl)propanoic acid

8016-6961 Screening compound: 3-{[3-(isobutyrylamino)benzoyl]amino}-3-(4-methoxyphenyl)propanoic acid
8016-6961 Screening compound: 3-{[3-(isobutyrylamino)benzoyl]amino}-3-(4-methoxyphenyl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6961
3-{[3-(isobutyrylamino)benzoyl]amino}-3-(4-methoxyphenyl)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

8016-6961

Molecular Formula

C21H24N2O5 (C21 H24 N2 O5)

Compound Name

3-{[3-(isobutyrylamino)benzoyl]amino}-3-(4-methoxyphenyl)propanoic acid

IUPAC name

3-(4-methoxyphenyl)-3-{[3-(2-methylpropanamido)phenyl]formamido}propanoic acid

SMILES

CC(C)C(Nc1cccc(C(NC(CC(O)=O)c(cc2)ccc2OC)=O)c1)=O

InChI

InChI=1S/C21H24N2O5/c1-13(2)20(26)22-16-6-4-5-15(11-16)21(27)23-18(12-19(24)25)14-7-9-17(28-3)10-8-14/h4-11,13,18H,12H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)/t18-/m0/s1

InChI Key

AGGDPCJHMXJUPP-SFHVURJKSA-N

MDL Number (MFCD)

MFCD05858412

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.755

Distribution Coefficient, logD

0.117

Water Solubility, LogSw

-3.30

Polar Surface Area

83.573

Acid Dissociation Constant (pKa)

4.76

Base Dissociation Constant (pKb)

-1.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.57

8016-6961 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8016-6961 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6961?
Check Price and Availability of 8016-6961, 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 8016-6961 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6961
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6961
  • 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 8016-6961 available by request