CAS RN: 454473-83-7
3-N-BOC-3-(4-METHYLTHIOPHENYL)PROPIONIC ACID
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.20260317 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS454473-83-7
- Purity/Analytical Methods: >99.0%
454473-83-7 / 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
Basic Information
CAS
454473-83-7
Multi CAS
No
Molecular Formula
C15H21NO4S
Molecular Weight
311.400000
Exact Mass
311.119129
InChI
InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(9-13(17)18)10-5-7-11(21-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKey
NNEZAROGWHIRJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.59
TPSA
75.63
LogP / Solubility
WLOGP
3.45
MLOGP
3.05
XLogP3
2.5
Consensus LogP
3
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
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
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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