H027-0255C Screening compound: ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-isopropoxy-1-cyclohexene-1-carboxylate

H027-0255C Screening compound: ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-isopropoxy-1-cyclohexene-1-carboxylate
H027-0255C Screening compound: ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-isopropoxy-1-cyclohexene-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound H027-0255C
ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-isopropoxy-1-cyclohexene-1-carboxylate

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

H027-0255C

Molecular Formula

C14H24N2O4 (C14 H24 N2 O4)

Compound Name

ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-isopropoxy-1-cyclohexene-1-carboxylate

IUPAC name

ethyl (3R4R5S)-5-amino-4-acetamido-3-(propan-2-yloxy)cyclohex-1-ene-1-carboxylate

SMILES

CCOC(C(C[C@@H]([C@H]1NC(C)=O)N)=C[C@H]1OC(C)C)=O

InChI

InChI=1S/C14H24N2O4/c1-5-19-14(18)10-6-11(15)13(16-9(4)17)12(7-10)20-8(2)3/h7-8,11-13H,5-6,15H2,1-4H3,(H,16,17)/t11-,12-,13+/m1/s1

InChI Key

LYFBTGLCZFIQTP-UPJWGTAASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

H3PO4

Molecular Weight

284.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.287

Distribution Coefficient, logD

-0.961

Water Solubility, LogSw

-0.89

Polar Surface Area

72.440

Acid Dissociation Constant (pKa)

15.42

Base Dissociation Constant (pKb)

8.62

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

71.43

H027-0255C in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with H027-0255C chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H027-0255C?
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What is the minimum amount of H027-0255C you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H027-0255C
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H027-0255C
  • 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 H027-0255C available by request