![CAS 1059704-55-0 2-Methyl-2-propanyl (3R)-4-iodo-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1059704-55-0.gif)
CAS RN: 1059704-55-0
2-Methyl-2-propanyl (3R)-4-iodo-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260101 | 100mg / 250mg / 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1059704-55-0
- Purity/Analytical Methods: >99.0%
1059704-55-0 / tert-butyl (3R)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
tert-Butyl 3-((tert-butoxycarbonyl)amino)-4-iodobutanoate | (S)-tert-Butyl 3-((tert-butoxycarbonyl)amino)-4-iodobutanoate | C13H24INO4
Basic Information
CAS
1059704-55-0
Multi CAS
Yes
Molecular Formula
C13H24INO4
Molecular Weight
385.240000
Exact Mass
385.075010
SMILES
CC(C)(C)OC(=O)C[C@H](CI)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H24INO4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)/t9-/m1/s1
InChIKey
FHEMZYHXWAKDML-SECBINFHSA-N
Synonyms
tert-Butyl 3-((tert-butoxycarbonyl)amino)-4-iodobutanoate
(S)-tert-Butyl 3-((tert-butoxycarbonyl)amino)-4-iodobutanoate
C13H24INO4
SCHEMBL3679645
CXC73656
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.51
TPSA
64.63
LogP / Solubility
WLOGP
3.05
MLOGP
2.7
XLogP3
2.9
Consensus LogP
2.88
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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