![CAS 119005-45-7 Heptanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (3S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/119005-45-7.gif)
CAS RN: 119005-45-7
Heptanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (3S)-
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.20250821 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS119005-45-7
- Purity/Analytical Methods: >99.0%
119005-45-7 / (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
3-tert-Butoxycarbonylamino-heptanoic acid | MFCD03412496 | 3-((tert-Butoxycarbonyl)amino)heptanoic acid
Basic Information
CAS
119005-45-7
Multi CAS
Yes
Molecular Formula
C12H23NO4
Molecular Weight
245.320000
Exact Mass
245.162708
SMILES
CCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-5-6-7-9(8-10(14)15)13-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKey
KVAFMJHZXSBEFB-VIFPVBQESA-N
Synonyms
3-tert-Butoxycarbonylamino-heptanoic acid
MFCD03412496
3-((tert-Butoxycarbonyl)amino)heptanoic acid
3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
3-{[(tert-butoxy)carbonyl]amino}heptanoic acid
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.94
TPSA
75.63
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.3
Consensus LogP
2.36
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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