CAS RN: 1313054-71-5
BOC-N-ME-SER(TBU)-OH
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1313054-71-5
- Purity/Analytical Methods: >99.0%
1313054-71-5 / (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
Basic Information
CAS
1313054-71-5
Multi CAS
No
Molecular Formula
C13H25NO5
Molecular Weight
275.340000
Exact Mass
275.173273
SMILES
CC(C)(C)OC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H25NO5/c1-12(2,3)18-8-9(10(15)16)14(7)11(17)19-13(4,5)6/h9H,8H2,1-7H3,(H,15,16)/t9-/m0/s1
InChIKey
XAPOAVQWBCAIGO-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.13
TPSA
76.07
LogP / Solubility
WLOGP
2.12
MLOGP
1.88
XLogP3
1.6
Consensus LogP
1.87
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
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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![CAS 1313054-86-2 (2S)-3-[(E)-[amino(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonamido)methylidene]amino]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1313054-86-2.gif)
