8014-2272 Screening compound: 3-{[2-methoxy-4-(methylsulfanyl)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]propanoic acid

8014-2272 Screening compound: 3-{[2-methoxy-4-(methylsulfanyl)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]propanoic acid
8014-2272 Screening compound: 3-{[2-methoxy-4-(methylsulfanyl)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-2272
3-{[2-methoxy-4-(methylsulfanyl)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]propanoic 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

8014-2272

Molecular Formula

C21H25NO5S (C21 H25 NO5 S)

Compound Name

3-{[2-methoxy-4-(methylsulfanyl)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]propanoic acid

IUPAC name

3-{[2-methoxy-4-(methylsulfanyl)phenyl]formamido}-3-[4-(propan-2-yloxy)phenyl]propanoic acid

SMILES

CC(C)Oc1ccc(C(CC(O)=O)NC(c(ccc(SC)c2)c2OC)=O)cc1

InChI

InChI=1S/C21H25NO5S/c1-13(2)27-15-7-5-14(6-8-15)18(12-20(23)24)22-21(25)17-10-9-16(28-4)11-19(17)26-3/h5-11,13,18H,12H2,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1

InChI Key

TYQOXSWVLGDQOC-SFHVURJKSA-N

MDL Number (MFCD)

MFCD03768228

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.887

Distribution Coefficient, logD

1.249

Water Solubility, LogSw

-4.11

Polar Surface Area

67.099

Acid Dissociation Constant (pKa)

4.76

Base Dissociation Constant (pKb)

-4.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

8014-2272 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8014-2272 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-2272?
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What is the minimum amount of 8014-2272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-2272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-2272
  • 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 8014-2272 available by request