CAS RN: 203854-54-0
(S)-2-(aMinoMethyl)-3-Methylbutanoic acid
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.20251020 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-095938
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, 5g
- Available purity: ＞97%
- 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.
203854-54-0 / (2S)-2-(aminomethyl)-3-methylbutanoic acid
Basic Information
CAS
203854-54-0
Multi CAS
No
Molecular Formula
C6H13NO2
Molecular Weight
131.170000
Exact Mass
131.094629
SMILES
CC(C)[C@@H](CN)C(=O)O
InChI
InChI=1S/C6H13NO2/c1-4(2)5(3-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
InChIKey
UUQYMNPVPQLPID-RXMQYKEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.02
TPSA
63.32
LogP / Solubility
WLOGP
0.3
MLOGP
0.26
XLogP3
-2.1
Consensus LogP
-0.51
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.12
Class (SILICOS-IT)
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
