8013-7563 Screening compound: methyl 3,3,3-trifluoro-2-({5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}amino)-2-(propionylamino)propanoate

8013-7563 Screening compound: methyl 3,3,3-trifluoro-2-({5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}amino)-2-(propionylamino)propanoate
8013-7563 Screening compound: methyl 3,3,3-trifluoro-2-({5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}amino)-2-(propionylamino)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-7563
methyl 3,3,3-trifluoro-2-({5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}amino)-2-(propionylamino)propanoate

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

8013-7563

Molecular Formula

C16H15F3N4O7S2 (C16 H15 F3 N4 O7 S2)

Compound Name

methyl 3,3,3-trifluoro-2-({5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}amino)-2-(propionylamino)propanoate

IUPAC name

methyl 333-trifluoro-2-{[5-(4-nitrobenzenesulfonyl)-13-thiazol-2-yl]amino}-2-propanamidopropanoate

SMILES

CCC(NC(C(F)(F)F)(C(OC)=O)Nc(s1)ncc1S(c(cc1)ccc1[N+]([O-])=O)(=O)=O)=O

InChI

InChI=1S/C16H15F3N4O7S2/c1-3-11(24)21-15(13(25)30-2,16(17,18)19)22-14-20-8-12(31-14)32(28,29)10-6-4-9(5-7-10)23(26)27/h4-8H,3H2,1-2H3,(H,20,22)(H,21,24)/t15-/m1/s1

InChI Key

VYWVXPWBNRZHOT-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03067292

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.45

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.034

Distribution Coefficient, logD

2.959

Water Solubility, LogSw

-3.53

Polar Surface Area

128.209

Acid Dissociation Constant (pKa)

8.12

Base Dissociation Constant (pKb)

-0.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.25

8013-7563 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-7563 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-7563?
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What is the minimum amount of 8013-7563 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-7563
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-7563
  • 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 8013-7563 available by request