H027-5068 Screening compound: (3R,4R,5S)-5-{[amino(imino)methyl]amino}-4-[(2,2-difluoroacetyl)amino]-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid

H027-5068 Screening compound: (3R,4R,5S)-5-{[amino(imino)methyl]amino}-4-[(2,2-difluoroacetyl)amino]-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid
H027-5068 Screening compound: (3R,4R,5S)-5-{[amino(imino)methyl]amino}-4-[(2,2-difluoroacetyl)amino]-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound H027-5068
(3R,4R,5S)-5-{[amino(imino)methyl]amino}-4-[(2,2-difluoroacetyl)amino]-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic 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

H027-5068

Molecular Formula

C15H24F2N4O4 (C15 H24 F2 N4 O4)

Compound Name

(3R,4R,5S)-5-{[amino(imino)methyl]amino}-4-[(2,2-difluoroacetyl)amino]-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid

IUPAC name

(3R4R5S)-5-carbamimidamido-4-(22-difluoroacetamido)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

SMILES

CCC(CC)O[C@@H]([C@@H]([C@H](C1)NC(N)=N)NC(C(F)F)=O)C=C1C(O)=O

InChI

InChI=1S/C15H24F2N4O4/c1-3-8(4-2)25-10-6-7(14(23)24)5-9(20-15(18)19)11(10)21-13(22)12(16)17/h6,8-12H,3-5H2,1-2H3,(H,21,22)(H,23,24)(H4,18,19,20)/t9-,10+,11+/m0/s1

InChI Key

OWFXKXBBNLIZTO-HBNTYKKESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

6.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.141

Distribution Coefficient, logD

0.141

Water Solubility, LogSw

-0.82

Polar Surface Area

109.945

Acid Dissociation Constant (pKa)

3.69

Base Dissociation Constant (pKb)

10.23

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

66.67

H027-5068 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 H027-5068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H027-5068?
Check Price and Availability of H027-5068, 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 H027-5068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H027-5068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H027-5068
  • 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 H027-5068 available by request