8017-0174 Screening compound: 2-(2-cyanoanilino)-2-oxoethyl 2-(benzoylamino)-3-(benzylsulfanyl)propanoate

8017-0174 Screening compound: 2-(2-cyanoanilino)-2-oxoethyl 2-(benzoylamino)-3-(benzylsulfanyl)propanoate
8017-0174 Screening compound: 2-(2-cyanoanilino)-2-oxoethyl 2-(benzoylamino)-3-(benzylsulfanyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0174
2-(2-cyanoanilino)-2-oxoethyl 2-(benzoylamino)-3-(benzylsulfanyl)propanoate

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

8017-0174

Molecular Formula

C26H23N3O4S (C26 H23 N3 O4 S)

Compound Name

2-(2-cyanoanilino)-2-oxoethyl 2-(benzoylamino)-3-(benzylsulfanyl)propanoate

IUPAC name

[(2-cyanophenyl)carbamoyl]methyl 3-(benzylsulfanyl)-2-(phenylformamido)propanoate

SMILES

N#Cc(cccc1)c1NC(COC(C(CSCc1ccccc1)NC(c1ccccc1)=O)=O)=O

InChI

InChI=1S/C26H23N3O4S/c27-15-21-13-7-8-14-22(21)28-24(30)16-33-26(32)23(18-34-17-19-9-3-1-4-10-19)29-25(31)20-11-5-2-6-12-20/h1-14,23H,16-18H2,(H,28,30)(H,29,31)/t23-/m0/s1

InChI Key

BWHBZFYKCTVPFY-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD06013458

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.410

Distribution Coefficient, logD

3.409

Water Solubility, LogSw

-3.94

Polar Surface Area

84.648

Acid Dissociation Constant (pKa)

10.01

Base Dissociation Constant (pKb)

-2.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.38

References: we are preparing a list of scientific research reports with 8017-0174 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0174?
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What is the minimum amount of 8017-0174 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0174
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0174
  • 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 8017-0174 available by request