S836-4481 Screening compound: (3S,4S)-4-(hydroxymethyl)-1-(2-isopropoxybenzyl)-N~3~-methyltetrahydro-1H-pyrrole-3-carboxamide

S836-4481 Screening compound: (3S,4S)-4-(hydroxymethyl)-1-(2-isopropoxybenzyl)-N~3~-methyltetrahydro-1H-pyrrole-3-carboxamide
S836-4481 Screening compound: (3S,4S)-4-(hydroxymethyl)-1-(2-isopropoxybenzyl)-N~3~-methyltetrahydro-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S836-4481
(3S,4S)-4-(hydroxymethyl)-1-(2-isopropoxybenzyl)-N~3~-methyltetrahydro-1H-pyrrole-3-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

S836-4481

Molecular Formula

C17H26N2O3 (C17 H26 N2 O3)

Compound Name

(3S,4S)-4-(hydroxymethyl)-1-(2-isopropoxybenzyl)-N~3~-methyltetrahydro-1H-pyrrole-3-carboxamide

IUPAC name

(3S4S)-4-(hydroxymethyl)-N-methyl-1-{[2-(propan-2-yloxy)phenyl]methyl}pyrrolidine-3-carboxamide

SMILES

CC(C)Oc1c(CN(C[C@@H]2CO)C[C@@H]2C(NC)=O)cccc1

InChI

InChI=1S/C17H26N2O3/c1-12(2)22-16-7-5-4-6-13(16)8-19-9-14(11-20)15(10-19)17(21)18-3/h4-7,12,14-15,20H,8-11H2,1-3H3,(H,18,21)/t14-,15+/m1/s1

InChI Key

BVTJDPPVSFZIAL-CABCVRRESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

306.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.200

Distribution Coefficient, logD

-3.048

Water Solubility, LogSw

-2.09

Polar Surface Area

53.044

Acid Dissociation Constant (pKa)

13.88

Base Dissociation Constant (pKb)

11.65

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.82

S836-4481 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with S836-4481 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S836-4481?
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What is the minimum amount of S836-4481 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S836-4481
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S836-4481
  • 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 S836-4481 available by request