CAS RN: 101759-72-2
BOC-N-ME-THR-OH
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250107 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS101759-72-2
- Purity/Analytical Methods: >99.0%
101759-72-2 / (2S,3R)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
Boc-N-methyl-L-threonine | BOC-N-ME-THR-OH | (2S,3R)-2-((tert-Butoxycarbonyl)(methyl)amino)-3-hydroxybutanoic acid
Basic Information
CAS
101759-72-2
Multi CAS
Yes
Molecular Formula
C10H19NO5
Molecular Weight
233.260000
Exact Mass
233.126323
SMILES
C[C@H]([C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C10H19NO5/c1-6(12)7(8(13)14)11(5)9(15)16-10(2,3)4/h6-7,12H,1-5H3,(H,13,14)/t6-,7+/m1/s1
InChIKey
NHXZARPGSOCYMJ-RQJHMYQMSA-N
Synonyms
Boc-N-methyl-L-threonine
BOC-N-ME-THR-OH
(2S,3R)-2-((tert-Butoxycarbonyl)(methyl)amino)-3-hydroxybutanoic acid
N-(tert-Butoxycarbonyl)-N-methyl-L-threonine
(2S,3R)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic Acid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.1
TPSA
87.07
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
0.5
Consensus LogP
0.6
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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