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CAS 143978-86-3 N-[(2-Methyl-2-propanyl)oxy]carbonyl-3-(methylsulfonyl)-L-valine molecular structure lightbox
CAS RN: 143978-86-3

N-[(2-Methyl-2-propanyl)oxy]carbonyl-3-(methylsulfonyl)-L-valine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250924 250mg Out of stock 15 business days Inquiry
  • Product code: LINN929487
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143978-86-3 / 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylbutanoic acid

Standard CAS: 143978-86-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143978-86-3
Multi CAS
No
Molecular Formula
C11H21NO6S
Molecular Weight
295.350000
Exact Mass
295.108959
SMILES
CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)S(=O)(=O)C
InChI
InChI=1S/C11H21NO6S/c1-10(2,3)18-9(15)12-7(8(13)14)11(4,5)19(6,16)17/h7H,1-6H3,(H,12,15)(H,13,14)
InChIKey
JTRDKNXNHKGMAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.72
TPSA
109.77

LogP / Solubility

WLOGP
0.79
MLOGP
0.7
XLogP3
0.6
Consensus LogP
0.7
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-3.96

Drug-likeness / Medicinal Chemistry

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

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