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CAS 96034-64-9 4-Nitrobenzyl (2S,4S)-2-(Dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylate molecular structure lightbox
CAS RN: 96034-64-9

4-Nitrobenzyl (2S,4S)-2-(Dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250730 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: ICTN0828
  • Purity/Analytical Methods: >95.0%(T)(HPLC)
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96034-64-9 / (4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

Standard CAS: 96034-64-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96034-64-9
Multi CAS
Yes
Molecular Formula
C15H19N3O5S
Molecular Weight
353.400000
Exact Mass
353.104542
InChI
InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKey
VGLBNJWGUYQZHD-STQMWFEESA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
89.86
TPSA
92.99

LogP / Solubility

WLOGP
1.69
MLOGP
1.51
XLogP3
1.5
Consensus LogP
1.57
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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