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CAS 201409-23-6 N-[N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl]-L-valine,Lithium Salt molecular structure lightbox
CAS RN: 201409-23-6

N-[N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl]-L-valine,Lithium Salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260321 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS201409-23-6
  • Purity/Analytical Methods: >99.0%
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201409-23-6 / lithium (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate

Standard CAS: 201409-23-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201409-23-6
Multi CAS
No
Molecular Formula
C14H22LiN3O3S
Molecular Weight
319.400000
Exact Mass
319.154191
SMILES
[Li+].CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)[O-]
InChI
InChI=1S/C14H23N3O3S.Li/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4;/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19);/q;+1/p-1/t11-;/m0./s1
InChIKey
GXHCKLLMMZHJOG-MERQFXBCSA-M

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.83
TPSA
85.36

LogP / Solubility

WLOGP
-1.81
MLOGP
-1.58
XLogP3
-1.81
Consensus LogP
-1.73
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-5.96

Drug-likeness / Medicinal Chemistry

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

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