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CAS 86150-61-0 L-Valine 2-Hydroxyethyl Ester 4-Methylbenzenesulfonate molecular structure lightbox
CAS RN: 86150-61-0

L-Valine 2-Hydroxyethyl Ester 4-Methylbenzenesulfonate

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250306 100mg In stock Shanghai Inquiry
Batchno.20250709 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250722 1g In stock Shanghai Inquiry
Batchno.20250805 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS86150-61-0
  • Purity/Analytical Methods: >99.0%
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86150-61-0 / 2-hydroxyethyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid

Standard CAS: 86150-61-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86150-61-0
Multi CAS
Yes
Molecular Formula
C14H23NO6S
Molecular Weight
333.400000
Exact Mass
333.124609
InChI
InChI=1S/C7H15NO3.C7H8O3S/c1-5(2)6(8)7(10)11-4-3-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9H,3-4,8H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKey
KIQNQGPNCRYWKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.85
TPSA
126.92

LogP / Solubility

WLOGP
0.75
MLOGP
0.67
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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