5202-0587 Screening compound: 2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-4-(methylsulfanyl)butanoic acid

5202-0587 Screening compound: 2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-4-(methylsulfanyl)butanoic acid
5202-0587 Screening compound: 2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-4-(methylsulfanyl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5202-0587
2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-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

5202-0587

Molecular Formula

C12H17NO6S (C12 H17 NO6 S)

Compound Name

2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-4-(methylsulfanyl)butanoic acid

IUPAC name

2-{[(22-dimethyl-46-dioxo-13-dioxan-5-ylidene)methyl]amino}-4-(methylsulfanyl)butanoic acid

SMILES

CC(C)(OC(C1=CNC(CCSC)C(O)=O)=O)OC1=O

InChI

InChI=1S/C12H17NO6S/c1-12(2)18-10(16)7(11(17)19-12)6-13-8(9(14)15)4-5-20-3/h6,8,13H,4-5H2,1-3H3,(H,14,15)/t8-/m0/s1

InChI Key

JSLACYUFJWGBDY-QMMMGPOBSA-N

MDL Number (MFCD)

MFCD03084542

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

303.34

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.502

Distribution Coefficient, logD

-3.263

Water Solubility, LogSw

-1.13

Polar Surface Area

82.677

Acid Dissociation Constant (pKa)

4.64

Base Dissociation Constant (pKb)

4.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.30

5202-0587 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 5202-0587 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5202-0587?
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What is the minimum amount of 5202-0587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5202-0587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5202-0587
  • 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 5202-0587 available by request