CAS RN: 54631-37-7
(S)-2-amino-4-oxo-4-phenylbutanoic acid hydrochloride
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.20250712 | 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS54631-37-7
- Purity/Analytical Methods: >99.0%
54631-37-7 / 2-amino-4-oxo-4-phenylbutanoic acid;hydrochloride
Basic Information
CAS
54631-37-7
Multi CAS
Yes
Molecular Formula
C10H12CLNO3
Molecular Weight
229.660000
Exact Mass
229.050571
InChI
InChI=1S/C10H11NO3.ClH/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7;/h1-5,8H,6,11H2,(H,13,14);1H
InChIKey
QSZYKVGEOKNNOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.25
TPSA
80.39
LogP / Solubility
WLOGP
1.09
MLOGP
0.97
XLogP3
1.09
Consensus LogP
1.05
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
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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- CAS RN: 54639-48-4
- Product Code: starshine_CAS54639-48-4
- Purity/Analytical method: >99.0%
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![CAS 54639-48-4 (6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54639-48-4.gif)
