4499-0017 Screening compound: 2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate

4499-0017 Screening compound: 2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate
4499-0017 Screening compound: 2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4499-0017
2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate

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

4499-0017

Molecular Formula

C22H23N3O4S (C22 H23 N3 O4 S)

Compound Name

2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate

IUPAC name

[(13-benzothiazol-2-yl)carbamoyl]methyl 4-methyl-2-(phenylformamido)pentanoate

SMILES

CC(C)CC(C(OCC(Nc1nc(cccc2)c2s1)=O)=O)NC(c1ccccc1)=O

InChI

InChI=1S/C22H23N3O4S/c1-14(2)12-17(23-20(27)15-8-4-3-5-9-15)21(28)29-13-19(26)25-22-24-16-10-6-7-11-18(16)30-22/h3-11,14,17H,12-13H2,1-2H3,(H,23,27)(H,24,25,26)/t17-/m0/s1

InChI Key

PTHBUJGHUVWRGL-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD02175552

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.185

Distribution Coefficient, logD

4.185

Water Solubility, LogSw

-4.15

Polar Surface Area

78.322

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

0.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.27

4499-0017 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 4499-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4499-0017?
Check Price and Availability of 4499-0017, 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 4499-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4499-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4499-0017
  • 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 4499-0017 available by request