3228-0039 Screening compound: 1-[3-(acetylsulfanyl)propanoyl]-6-methylpiperidine-2-carboxylic acid

3228-0039 Screening compound: 1-[3-(acetylsulfanyl)propanoyl]-6-methylpiperidine-2-carboxylic acid
3228-0039 Screening compound: 1-[3-(acetylsulfanyl)propanoyl]-6-methylpiperidine-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3228-0039
1-[3-(acetylsulfanyl)propanoyl]-6-methylpiperidine-2-carboxylic 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

3228-0039

Molecular Formula

C12H19NO4S (C12 H19 NO4 S)

Compound Name

1-[3-(acetylsulfanyl)propanoyl]-6-methylpiperidine-2-carboxylic acid

IUPAC name

1-[3-(acetylsulfanyl)propanoyl]-6-methylpiperidine-2-carboxylic acid

SMILES

CC(CCCC1C(O)=O)N1C(CCSC(C)=O)=O

InChI

InChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)

InChI Key

JHFOAISYWJRTIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00564080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

273.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.357

Distribution Coefficient, logD

-3.303

Water Solubility, LogSw

-1.00

Polar Surface Area

57.032

Acid Dissociation Constant (pKa)

3.74

Base Dissociation Constant (pKb)

-2.84

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

75.00

3228-0039 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Launched & Clinically Evaluated Drugs Library (185 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3228-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3228-0039?
Check Price and Availability of 3228-0039, 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 3228-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3228-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3228-0039
  • 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 3228-0039 available by request