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CAS 1092540-48-1 L-tert-Leucine-d9 hydrochloride molecular structure lightbox
CAS RN: 1092540-48-1

L-tert-Leucine-d9 hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250726 50mg / 250mg Out of stock 15 business days Inquiry
  • Product code: LINL928937
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1092540-48-1 / (2S)-2-amino-4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoic acid;hydrochloride

3-(Methyl-d3)-L-Valine-4,4,4,4',4',4'-d6 Hydrochloride | 3-Methyl-L-valine-d9 hydrochloride

Standard CAS: 1092540-48-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092540-48-1
Multi CAS
No
Molecular Formula
C6H14ClNO2
Molecular Weight
176.690000
Exact Mass
176.127797
SMILES
[2H]C([2H])([2H])C([C@@H](C(=O)O)N)(C([2H])([2H])[2H])C([2H])([2H])[2H].Cl
InChI
InChI=1S/C6H13NO2.ClH/c1-6(2,3)4(7)5(8)9;/h4H,7H2,1-3H3,(H,8,9);1H/t4-;/m1./s1/i1D3,2D3,3D3;
InChIKey
OLMBOHVAVKHHTK-JITNTYNXSA-N
Synonyms
3-(Methyl-d3)-L-Valine-4,4,4,4',4',4'-d6 Hydrochloride 3-Methyl-L-valine-d9 hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.31
TPSA
63.32

LogP / Solubility

WLOGP
0.87
MLOGP
0.76
XLogP3
0.87
Consensus LogP
0.83
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

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

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