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CAS 266359-93-7 R-(-)-2-(4-ISOBUTYLPHENYL)PROPIONYL METHANSULPHONAMIDE, LYSINE SALT molecular structure lightbox
CAS RN: 266359-93-7

R-(-)-2-(4-ISOBUTYLPHENYL)PROPIONYL METHANSULPHONAMIDE, LYSINE SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260208 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS266359-93-7
  • Purity/Analytical Methods: >99.0%
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266359-93-7 / (2S)-2,6-diaminohexanoic acid;(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide

Standard CAS: 266359-93-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
266359-93-7
Multi CAS
No
Molecular Formula
C20H35N3O5S
Molecular Weight
429.600000
Exact Mass
429.229742
SMILES
C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)NS(=O)(=O)C.C(CCN)C[C@@H](C(=O)O)N
InChI
InChI=1S/C14H21NO3S.C6H14N2O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18;7-4-2-1-3-5(8)6(9)10/h5-8,10-11H,9H2,1-4H3,(H,15,16);5H,1-4,7-8H2,(H,9,10)/t11-;5-/m10/s1
InChIKey
JEJFWWFZAQBZMJ-GVKMLHTLSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
4
Molar refractivity
114.9
TPSA
152.58

LogP / Solubility

WLOGP
1.59
MLOGP
1.43
XLogP3
1.59
Consensus LogP
1.54
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.21

Drug-likeness / Medicinal Chemistry

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

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