S581-1127 Screening compound: 2-(1-benzyl-2-oxoazepan-3-yl)acetic acid

S581-1127 Screening compound: 2-(1-benzyl-2-oxoazepan-3-yl)acetic acid
S581-1127 Screening compound: 2-(1-benzyl-2-oxoazepan-3-yl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S581-1127
2-(1-benzyl-2-oxoazepan-3-yl)acetic 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

S581-1127

Molecular Formula

C15H19NO3 (C15 H19 NO3)

Compound Name

2-(1-benzyl-2-oxoazepan-3-yl)acetic acid

IUPAC name

2-(1-benzyl-2-oxoazepan-3-yl)acetic acid

SMILES

OC(CC(CCCCN1Cc2ccccc2)C1=O)=O

InChI

InChI=1S/C15H19NO3/c17-14(18)10-13-8-4-5-9-16(15(13)19)11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)/t13-/m1/s1

InChI Key

HLVOMXWQHQYFKX-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD28994437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

261.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.154

Distribution Coefficient, logD

-1.764

Water Solubility, LogSw

-1.61

Polar Surface Area

45.572

Acid Dissociation Constant (pKa)

4.48

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.70

S581-1127 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S581-1127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S581-1127?
Check Price and Availability of S581-1127, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S581-1127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S581-1127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S581-1127
  • 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 S581-1127 available by request