![CAS 176504-88-4 L-VALINE, N-[(1,1-DIMETHYLETHOXY)CARBONYL]-3-METHYL-, METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/176504-88-4.gif)
CAS RN: 176504-88-4
L-VALINE, N-[(1,1-DIMETHYLETHOXY)CARBONYL]-3-METHYL-, METHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260330 | 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-077296
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 | Shenzhen | Inquiry |
176504-88-4 / methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Basic Information
CAS
176504-88-4
Multi CAS
No
Molecular Formula
C12H23NO4
Molecular Weight
245.320000
Exact Mass
245.162708
SMILES
CC(C)(C)[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-11(2,3)8(9(14)16-7)13-10(15)17-12(4,5)6/h8H,1-7H3,(H,13,15)/t8-/m1/s1
InChIKey
NDACBWZNPPVOJB-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.63
TPSA
64.63
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
2.6
Consensus LogP
2.18
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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