CAS RN: 161453-37-8
BOC-BETA-(2-QUINOLYL)-ALA-OH
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.20251230 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS161453-37-8
- Purity/Analytical Methods: >99.0%
161453-37-8 / (2S)-3-isoquinolin-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
161453-37-8
Multi CAS
No
Molecular Formula
C17H20N2O4
Molecular Weight
316.350000
Exact Mass
316.142307
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC2=CC=CC=C2C=N1)C(=O)O
InChI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)10-12-9-8-11-6-4-5-7-13(11)18-12/h4-9,14H,10H2,1-3H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey
IKKVPSHCOQHAMU-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.24
TPSA
88.52
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.7
Consensus LogP
2.63
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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