CAS RN: 193633-52-2
3-TERT-BUTOXYCARBONYLAMINO-3-(3,4-DICHLORO-PHENYL)-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.20251125 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS193633-52-2
- Purity/Analytical Methods: >99.0%
193633-52-2 / 3-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
193633-52-2
Multi CAS
No
Molecular Formula
C14H17Cl2NO4
Molecular Weight
334.200000
Exact Mass
333.053463
SMILES
CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
WERAVAVZZMWCOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.83
TPSA
75.63
LogP / Solubility
WLOGP
4.03
MLOGP
3.57
XLogP3
3.2
Consensus LogP
3.6
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble
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)
-1.89
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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