Y042-8051 Screening compound: (2S)-2-({[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}amino)-4-(methylsulfanyl)butanoic acid

Y042-8051 Screening compound: (2S)-2-({[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}amino)-4-(methylsulfanyl)butanoic acid
Y042-8051 Screening compound: (2S)-2-({[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}amino)-4-(methylsulfanyl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-8051
(2S)-2-({[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}amino)-4-(methylsulfanyl)butanoic 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

Y042-8051

Molecular Formula

C23H27FN2O5S (C23 H27 FN2 O5 S)

Compound Name

(2S)-2-({[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}amino)-4-(methylsulfanyl)butanoic acid

IUPAC name

(2S)-2-{[1-(4-fluorophenyl)-67-dimethoxy-1234-tetrahydroisoquinoline-2-carbonyl]amino}-4-(methylsulfanyl)butanoic acid

SMILES

COc1cc(CCN(C2c(cc3)ccc3F)C(NC(CCSC)C(O)=O)=O)c2cc1OC

InChI

InChI=1S/C23H27FN2O5S/c1-30-19-12-15-8-10-26(23(29)25-18(22(27)28)9-11-32-3)21(17(15)13-20(19)31-2)14-4-6-16(24)7-5-14/h4-7,12-13,18,21H,8-11H2,1-3H3,(H,25,29)(H,27,28)/t18-,21?/m0/s1

InChI Key

LFPYLMHPWKBJRP-YMXDCFFPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.642

Distribution Coefficient, logD

-0.629

Water Solubility, LogSw

-3.12

Polar Surface Area

69.575

Acid Dissociation Constant (pKa)

4.13

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.13

References: we are preparing a list of scientific research reports with Y042-8051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-8051?
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What is the minimum amount of Y042-8051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-8051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-8051
  • 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 Y042-8051 available by request