5902-0825 Screening compound: propan-2-yl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-tert-butylphenyl)formamido]prop-2-enoate

5902-0825 Screening compound: propan-2-yl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-tert-butylphenyl)formamido]prop-2-enoate
5902-0825 Screening compound: propan-2-yl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-tert-butylphenyl)formamido]prop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5902-0825
propan-2-yl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-tert-butylphenyl)formamido]prop-2-enoate

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

5902-0825

Molecular Formula

C24H27NO5 (C24 H27 NO5)

Compound Name

propan-2-yl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-tert-butylphenyl)formamido]prop-2-enoate

IUPAC name

propan-2-yl (2Z)-3-(2H-13-benzodioxol-5-yl)-2-[(4-tert-butylphenyl)formamido]prop-2-enoate

SMILES

CC(C)OC(/C(/NC(c1ccc(C(C)(C)C)cc1)=O)=C/c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C24H27NO5/c1-15(2)30-23(27)19(12-16-6-11-20-21(13-16)29-14-28-20)25-22(26)17-7-9-18(10-8-17)24(3,4)5/h6-13,15H,14H2,1-5H3,(H,25,26)

InChI Key

KVUWXRKBBLGZJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03037037

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.723

Distribution Coefficient, logD

5.483

Water Solubility, LogSw

-5.52

Polar Surface Area

59.711

Acid Dissociation Constant (pKa)

7.53

Base Dissociation Constant (pKb)

-2.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

5902-0825 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5902-0825 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5902-0825?
Check Price and Availability of 5902-0825, 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 5902-0825 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5902-0825
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5902-0825
  • 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 5902-0825 available by request