Y040-5613 Screening compound: 1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

Y040-5613 Screening compound: 1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid
Y040-5613 Screening compound: 1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-5613
1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic 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

Y040-5613

Molecular Formula

C23H25NO6 (C23 H25 NO6)

Compound Name

1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

IUPAC name

(2S)-1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[32-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

SMILES

CC(C)(C)c(c1c2)coc1cc(O1)c2C(C)=C(CC(N(CCC2)C2C(O)=O)=O)C1=O

InChI

InChI=1S/C23H25NO6/c1-12-13-8-15-16(23(2,3)4)11-29-18(15)10-19(13)30-22(28)14(12)9-20(25)24-7-5-6-17(24)21(26)27/h8,10-11,17H,5-7,9H2,1-4H3,(H,26,27)/t17-/m0/s1

InChI Key

KHOHXNBWNHRQEJ-KRWDZBQOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.628

Distribution Coefficient, logD

-1.074

Water Solubility, LogSw

-2.77

Polar Surface Area

75.309

Acid Dissociation Constant (pKa)

3.70

Base Dissociation Constant (pKb)

-2.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

Y040-5613 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with Y040-5613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-5613?
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What is the minimum amount of Y040-5613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-5613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-5613
  • 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 Y040-5613 available by request