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CAS 149490-61-9 N-Butylsulfonyl-O-(4-(4-pyridinyl)butyl)-L-tyrosine molecular structure lightbox
CAS RN: 149490-61-9

N-Butylsulfonyl-O-(4-(4-pyridinyl)butyl)-L-tyrosine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS149490-61-9
  • Purity/Analytical Methods: >99.0%
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149490-61-9 / (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid

Standard CAS: 149490-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149490-61-9
Multi CAS
No
Molecular Formula
C22H30N2O5S
Molecular Weight
434.600000
Exact Mass
434.187543
SMILES
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2=CC=NC=C2)C(=O)O
InChI
InChI=1S/C22H30N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-14,21,24H,2-6,15-17H2,1H3,(H,25,26)/t21-/m0/s1
InChIKey
FRFFSBHFSQTHRE-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
14
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.07
TPSA
105.59

LogP / Solubility

WLOGP
3.2
MLOGP
2.84
XLogP3
3.7
Consensus LogP
3.25
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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