S629-0004 Screening compound: 3-{4-[(propan-2-yl)carbamoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanoic acid

S629-0004 Screening compound: 3-{4-[(propan-2-yl)carbamoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanoic acid
S629-0004 Screening compound: 3-{4-[(propan-2-yl)carbamoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-0004
3-{4-[(propan-2-yl)carbamoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanoic 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

S629-0004

Molecular Formula

C16H22N2O4 (C16 H22 N2 O4)

Compound Name

3-{4-[(propan-2-yl)carbamoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanoic acid

IUPAC name

3-{4-[(propan-2-yl)carbamoyl]-2345-tetrahydro-14-benzoxazepin-7-yl}propanoic acid

SMILES

CC(C)NC(N1Cc(cc(CCC(O)=O)cc2)c2OCC1)=O

InChI

InChI=1S/C16H22N2O4/c1-11(2)17-16(21)18-7-8-22-14-5-3-12(4-6-15(19)20)9-13(14)10-18/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,17,21)(H,19,20)

InChI Key

LZWMRXPXBPNZHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28897760

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

306.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.104

Distribution Coefficient, logD

-0.697

Water Solubility, LogSw

-2.74

Polar Surface Area

62.603

Acid Dissociation Constant (pKa)

4.60

Base Dissociation Constant (pKb)

2.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S629-0004 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S629-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-0004?
Check Price and Availability of S629-0004, 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 S629-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-0004
  • 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 S629-0004 available by request