CAS RN: 129850-62-0
(R,S)-BOC-2-AMINO-TETRADECANOIC ACID
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS129850-62-0
- Purity/Analytical Methods: >99.0%
129850-62-0 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid
Basic Information
CAS
129850-62-0
Multi CAS
No
Molecular Formula
C19H37NO4
Molecular Weight
343.500000
Exact Mass
343.272259
SMILES
CCCCCCCCCCCCC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16(17(21)22)20-18(23)24-19(2,3)4/h16H,5-15H2,1-4H3,(H,20,23)(H,21,22)
InChIKey
CZZRHFGUPKTZOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.89
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
2
Molar refractivity
97.25
TPSA
75.63
LogP / Solubility
WLOGP
5.28
MLOGP
4.66
XLogP3
6.7
Consensus LogP
5.55
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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