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CAS 203645-42-5 BOC-LEU-OH-5,5,5-D3 MONOHYDRATE molecular structure lightbox
CAS RN: 203645-42-5

BOC-LEU-OH-5,5,5-D3 MONOHYDRATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260220 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS203645-42-5
  • Purity/Analytical Methods: >99.0%
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203645-42-5 / (2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate

Standard CAS: 203645-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203645-42-5
Multi CAS
No
Molecular Formula
C11H23NO5
Molecular Weight
252.320000
Exact Mass
252.176453
SMILES
[2H]C([2H])([2H])C(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C.O
InChI
InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1/i1D3;/t7?,8-;
InChIKey
URQQEIOTRWJXBA-ASKMLXMYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.86
TPSA
107.13

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
1.19
Consensus LogP
1.14
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-3.4

Drug-likeness / Medicinal Chemistry

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

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