5613-0219 Screening compound: 4-[(2Z)-2-[(4-methylphenyl)formamido]-3-(3-nitrophenyl)prop-2-enamido]butanoic acid

5613-0219 Screening compound: 4-[(2Z)-2-[(4-methylphenyl)formamido]-3-(3-nitrophenyl)prop-2-enamido]butanoic acid
5613-0219 Screening compound: 4-[(2Z)-2-[(4-methylphenyl)formamido]-3-(3-nitrophenyl)prop-2-enamido]butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5613-0219
4-[(2Z)-2-[(4-methylphenyl)formamido]-3-(3-nitrophenyl)prop-2-enamido]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

5613-0219

Molecular Formula

C21H21N3O6 (C21 H21 N3 O6)

Compound Name

4-[(2Z)-2-[(4-methylphenyl)formamido]-3-(3-nitrophenyl)prop-2-enamido]butanoic acid

IUPAC name

4-[(2Z)-2-[(4-methylphenyl)formamido]-3-(3-nitrophenyl)prop-2-enamido]butanoic acid

SMILES

Cc(cc1)ccc1C(N/C(/C(NCCCC(O)=O)=O)=C\c1cccc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C21H21N3O6/c1-14-7-9-16(10-8-14)20(27)23-18(21(28)22-11-3-6-19(25)26)13-15-4-2-5-17(12-15)24(29)30/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,22,28)(H,23,27)(H,25,26)

InChI Key

FDWDZWQBZOOCMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03502669

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.41

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.055

Distribution Coefficient, logD

-0.766

Water Solubility, LogSw

-2.71

Polar Surface Area

108.455

Acid Dissociation Constant (pKa)

4.58

Base Dissociation Constant (pKb)

4.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

5613-0219 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 5613-0219 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5613-0219?
Check Price and Availability of 5613-0219, 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 5613-0219 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5613-0219
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5613-0219
  • 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 5613-0219 available by request