3802-0409 Screening compound: 2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid

3802-0409 Screening compound: 2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid
3802-0409 Screening compound: 2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3802-0409
2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)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

3802-0409

Molecular Formula

C23H24N2O7S (C23 H24 N2 O7 S)

Compound Name

2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid

IUPAC name

2-[(2Z)-3-(2H-13-benzodioxol-5-yl)-2-[(4-methoxyphenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid

SMILES

COc(cc1)ccc1C(N/C(/C(NC(CCSC)C(O)=O)=O)=C\c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C23H24N2O7S/c1-30-16-6-4-15(5-7-16)21(26)25-18(22(27)24-17(23(28)29)9-10-33-2)11-14-3-8-19-20(12-14)32-13-31-19/h3-8,11-12,17H,9-10,13H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-/m0/s1

InChI Key

YEQZHPYRMUYYJA-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03447163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.52

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.893

Distribution Coefficient, logD

-1.474

Water Solubility, LogSw

-2.63

Polar Surface Area

99.546

Acid Dissociation Constant (pKa)

4.03

Base Dissociation Constant (pKb)

3.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

3802-0409 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 3802-0409 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3802-0409?
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What is the minimum amount of 3802-0409 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3802-0409
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3802-0409
  • 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 3802-0409 available by request