CAS RN: 945669-52-3
(S)-3-(4-BENZYLOXY-2,6-DIMETHYL-PHENYL)-2-TERT-BUTOXYCARBONYLAMINO-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.20260511 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS945669-52-3
- Purity/Analytical Methods: >99.0%
945669-52-3 / 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
945669-52-3
Multi CAS
Yes
Molecular Formula
C23H29NO5
Molecular Weight
399.500000
Exact Mass
399.204573
InChI
InChI=1S/C23H29NO5/c1-15-11-18(28-14-17-9-7-6-8-10-17)12-16(2)19(15)13-20(21(25)26)24-22(27)29-23(3,4)5/h6-12,20H,13-14H2,1-5H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKey
PPHUBXYIEQFLGO-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
111.19
TPSA
84.86
LogP / Solubility
WLOGP
4.4
MLOGP
3.9
XLogP3
4.7
Consensus LogP
4.33
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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