4514-1052 Screening compound: ethyl 2-amino-3-({1-[4-(hexyloxy)phenyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)propanoate

4514-1052 Screening compound: ethyl 2-amino-3-({1-[4-(hexyloxy)phenyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)propanoate
4514-1052 Screening compound: ethyl 2-amino-3-({1-[4-(hexyloxy)phenyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4514-1052
ethyl 2-amino-3-({1-[4-(hexyloxy)phenyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)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

4514-1052

Molecular Formula

C21H30N2O5S (C21 H30 N2 O5 S)

Compound Name

ethyl 2-amino-3-({1-[4-(hexyloxy)phenyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)propanoate

IUPAC name

ethyl 2-amino-3-({1-[4-(hexyloxy)phenyl]-25-dioxopyrrolidin-3-yl}sulfanyl)propanoate

SMILES

CCCCCCOc(cc1)ccc1N(C(CC1SCC(C(OCC)=O)N)=O)C1=O

InChI

InChI=1S/C21H30N2O5S/c1-3-5-6-7-12-28-16-10-8-15(9-11-16)23-19(24)13-18(20(23)25)29-14-17(22)21(26)27-4-2/h8-11,17-18H,3-7,12-14,22H2,1-2H3

InChI Key

NOBGEUNIDGHZMI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01819621

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

422.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.311

Distribution Coefficient, logD

2.283

Water Solubility, LogSw

-2.75

Polar Surface Area

78.389

Acid Dissociation Constant (pKa)

16.92

Base Dissociation Constant (pKb)

6.23

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.10

References: we are preparing a list of scientific research reports with 4514-1052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4514-1052?
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What is the minimum amount of 4514-1052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4514-1052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4514-1052
  • 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 4514-1052 available by request