CAS RN: 131829-50-0
(S)-3-AMINO-3-(2-THIENYL)-PROPIONIC 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.20260328 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS131829-50-0
- Purity/Analytical Methods: >99.0%
131829-50-0 / (3S)-3-amino-3-thiophen-2-ylpropanoic acid
Basic Information
CAS
131829-50-0
Multi CAS
No
Molecular Formula
C7H9NO2S
Molecular Weight
171.220000
Exact Mass
171.035400
SMILES
C1=CSC(=C1)[C@H](CC(=O)O)N
InChI
InChI=1S/C7H9NO2S/c8-5(4-7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)/t5-/m0/s1
InChIKey
GYAYLYLPTPXESE-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.5
TPSA
63.32
LogP / Solubility
WLOGP
1.22
MLOGP
1.07
XLogP3
-2.3
Consensus LogP
0.0000
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately 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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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