Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
203569-04-4 / 3-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
203569-04-4
Multi CAS
No
Molecular Formula
C14H19NO5
Molecular Weight
281.300000
Exact Mass
281.126323
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1O)C(=O)O
InChI
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(12(17)18)8-9-6-4-5-7-11(9)16/h4-7,10,16H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKey
TYSXAMSICCTNAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
72.6
TPSA
95.86
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
2.2
Consensus LogP
1.93
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
