N081-0783 Screening compound: 3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-benzylpropanoic acid
Chemical Structure Depiction of ChemDiv screening compound N081-0783
3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-benzylpropanoic 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
N081-0783
Molecular Formula
C20H21NO5 (C20 H21 NO5)
Compound Name
3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-benzylpropanoic acid
IUPAC name
3-{[2-(2H-13-benzodioxol-5-yl)ethyl]carbamoyl}-2-benzylpropanoic acid
SMILES
OC(C(CC(NCCc(cc1)cc2c1OCO2)=O)Cc1ccccc1)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
355.39
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
9.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
2.104
Distribution Coefficient, logD
-0.550
Water Solubility, LogSw
-2.77
Polar Surface Area
69.803
Acid Dissociation Constant (pKa)
4.75
Base Dissociation Constant (pKb)
-0.10
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
30.00
N081-0783 in Drug Discovery
Included in Screening Libraries
3D-Biodiversity Library (27607 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
SH2 PTB Focused Library (6188 compounds)
Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)
Included in 1.7M Stock Database
- 3D
References: we are preparing a list of scientific research reports with N081-0783 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)