CAS RN: 201544-39-0
N-ME-ALLO-ILE-OBZL P-TOSYLATE
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.20250319 | 200mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS201544-39-0
- Purity/Analytical Methods: >99.0%
201544-39-0 / benzyl (2S,3R)-3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
Basic Information
CAS
201544-39-0
Multi CAS
No
Molecular Formula
C21H29NO5S
Molecular Weight
407.500000
Exact Mass
407.176644
SMILES
CC[C@@H](C)[C@@H](C(=O)OCC1=CC=CC=C1)NC.CC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C14H21NO2.C7H8O3S/c1-4-11(2)13(15-3)14(16)17-10-12-8-6-5-7-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,11,13,15H,4,10H2,1-3H3;2-5H,1H3,(H,8,9,10)/t11-,13+;/m1./s1
InChIKey
GCZNZHOPUUULAY-YLAFAASESA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
109.53
TPSA
92.7
LogP / Solubility
WLOGP
3.61
MLOGP
3.2
XLogP3
3.61
Consensus LogP
3.47
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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