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CAS 50571-61-4 N-2-Nitrophenylsulfenyl-L-leucine molecular structure lightbox
CAS RN: 50571-61-4

N-2-Nitrophenylsulfenyl-L-leucine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260111 250mg Out of stock 5-7 business days Inquiry
  • Product code: ICTN0415
  • Purity/Analytical Methods: >99.0%(T)
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50571-61-4 / 4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid

Standard CAS: 50571-61-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50571-61-4
Multi CAS
Yes
Molecular Formula
C12H16N2O4S
Molecular Weight
284.330000
Exact Mass
284.083078
InChI
InChI=1S/C12H16N2O4S/c1-8(2)7-9(12(15)16)13-19-11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)
InChIKey
OITRGNOZDXVYFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
72.97
TPSA
92.47

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
0.7
Consensus LogP
1.92
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly 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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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