CAS RN: 1235346-28-7
Methyl (S)-2-(N-Boc-Amino)-3-(5-methoxyindol-3-yl)propionate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250126 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1235346-28-7
- Purity/Analytical Methods: >99.0%
1235346-28-7 / methyl (2S)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Basic Information
CAS
1235346-28-7
Multi CAS
No
Molecular Formula
C18H24N2O5
Molecular Weight
348.400000
Exact Mass
348.168522
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=C1C=C(C=C2)OC)C(=O)OC
InChI
InChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-15(16(21)24-5)8-11-10-19-14-7-6-12(23-4)9-13(11)14/h6-7,9-10,15,19H,8H2,1-5H3,(H,20,22)/t15-/m0/s1
InChIKey
TZTNFPWKYFSEAE-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.73
TPSA
89.65
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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