8011-5686 Screening compound: 2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid

8011-5686 Screening compound: 2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
8011-5686 Screening compound: 2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-5686
2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)formamido]-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

8011-5686

Molecular Formula

C15H21NO4S (C15 H21 NO4 S)

Compound Name

2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid

IUPAC name

2-[(2-methyl-4567-tetrahydro-1-benzofuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid

SMILES

Cc1c(C(NC(CCSC)C(O)=O)=O)c(CCCC2)c2o1

InChI

InChI=1S/C15H21NO4S/c1-9-13(10-5-3-4-6-12(10)20-9)14(17)16-11(15(18)19)7-8-21-2/h11H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1

InChI Key

IOYNVVSWFGMSNZ-NSHDSACASA-N

MDL Number (MFCD)

MFCD02222760

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.166

Distribution Coefficient, logD

-2.504

Water Solubility, LogSw

-1.53

Polar Surface Area

61.110

Acid Dissociation Constant (pKa)

3.73

Base Dissociation Constant (pKb)

-1.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

8011-5686 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8011-5686 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-5686?
Check Price and Availability of 8011-5686, 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 8011-5686 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-5686
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-5686
  • 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 8011-5686 available by request