![CAS 2227199-14-4 (2S,3S)-2,3-bis(benzoyloxy)-3-[(propan-2-yl)carbamoyl]propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2227199-14-4.gif)
CAS RN: 2227199-14-4
(2S,3S)-2,3-bis(benzoyloxy)-3-[(propan-2-yl)carbamoyl]propanoic 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.20250624 | 100g | Out of stock | 15 business days | Inquiry |
- Product code: SSC-107437
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2227199-14-4 / (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid
Basic Information
CAS
2227199-14-4
Multi CAS
No
Molecular Formula
C21H21NO7
Molecular Weight
399.400000
Exact Mass
399.131802
SMILES
CC(C)NC(=O)[C@H]([C@@H](C(=O)O)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H21NO7/c1-13(2)22-18(23)16(28-20(26)14-9-5-3-6-10-14)17(19(24)25)29-21(27)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H,22,23)(H,24,25)/t16-,17-/m0/s1
InChIKey
YUZORMGPDNJKHY-IRXDYDNUSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
102.21
TPSA
119
LogP / Solubility
WLOGP
2.05
MLOGP
1.83
XLogP3
3.1
Consensus LogP
2.33
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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