CAS RN: 269726-92-3
BOC-(R)-3-AMINO-4-(3-THIENYL)-BUTYRIC ACID
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250602 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS269726-92-3
- Purity/Analytical Methods: >99.0%
269726-92-3 / (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-3-ylbutanoic acid
Basic Information
CAS
269726-92-3
Multi CAS
No
Molecular Formula
C13H19NO4S
Molecular Weight
285.360000
Exact Mass
285.103479
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CSC=C1)CC(=O)O
InChI
InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-10(7-11(15)16)6-9-4-5-19-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKey
NMIXJPLQPAOBBV-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.43
TPSA
75.63
LogP / Solubility
WLOGP
2.66
MLOGP
2.35
XLogP3
2.1
Consensus LogP
2.37
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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