4200-0013 Screening compound: (3aR,5aS,8aS,8bR)-N~5~-[2-(2-methoxyanilino)-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide

4200-0013 Screening compound: (3aR,5aS,8aS,8bR)-N~5~-[2-(2-methoxyanilino)-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide
4200-0013 Screening compound: (3aR,5aS,8aS,8bR)-N~5~-[2-(2-methoxyanilino)-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4200-0013
(3aR,5aS,8aS,8bR)-N~5~-[2-(2-methoxyanilino)-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide

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

4200-0013

Molecular Formula

C21H28N2O8 (C21 H28 N2 O8)

Compound Name

(3aR,5aS,8aS,8bR)-N~5~-[2-(2-methoxyanilino)-2-oxoethyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide

IUPAC name

N-(2-methoxyphenyl)-2-{[(1S2R6R9R)-441111-tetramethyl-3571012-pentaoxatricyclo[7.3.0.0^{26}]dodecan-8-yl]formamido}acetamide

SMILES

CC1(C)O[C@H]2C(C(NCC(Nc(cccc3)c3OC)=O)=O)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1

InChI

InChI=1S/C21H28N2O8/c1-20(2)28-14-15(29-20)17-19(31-21(3,4)30-17)27-16(14)18(25)22-10-13(24)23-11-8-6-7-9-12(11)26-5/h6-9,14-17,19H,10H2,1-5H3,(H,22,25)(H,23,24)/t14-,15-,16?,17+,19-/m1/s1

InChI Key

BODVAWUTDKJLSN-ZDTVYPESSA-N

MDL Number (MFCD)

MFCD02925323

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.793

Distribution Coefficient, logD

1.793

Water Solubility, LogSw

-2.07

Polar Surface Area

94.579

Acid Dissociation Constant (pKa)

11.37

Base Dissociation Constant (pKb)

1.08

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

61.90

References: we are preparing a list of scientific research reports with 4200-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4200-0013?
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What is the minimum amount of 4200-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4200-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4200-0013
  • 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 4200-0013 available by request