![CAS 1008961-78-1 N-[4-(2-Methoxyphenoxy)phenylsulfonyl]-DL-phenylalanine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1008961-78-1.gif)
CAS RN: 1008961-78-1
N-[4-(2-Methoxyphenoxy)phenylsulfonyl]-DL-phenylalanine
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.20260211 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1008961-78-1
- Purity/Analytical Methods: >99.0%
1008961-78-1 / 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid
((4-(2-Methoxyphenoxy)phenyl)sulfonyl)-L-phenylalanine | starbld0002442
Basic Information
CAS
1008961-78-1
Multi CAS
Yes
Molecular Formula
C22H21NO6S
Molecular Weight
427.500000
Exact Mass
427.108959
SMILES
COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC(CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C22H21NO6S/c1-28-20-9-5-6-10-21(20)29-17-11-13-18(14-12-17)30(26,27)23-19(22(24)25)15-16-7-3-2-4-8-16/h2-14,19,23H,15H2,1H3,(H,24,25)
InChIKey
QLZUSWOYKLPEGM-UHFFFAOYSA-N
Synonyms
((4-(2-Methoxyphenoxy)phenyl)sulfonyl)-L-phenylalanine
starbld0002442
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
111.4
TPSA
101.93
LogP / Solubility
WLOGP
3.46
MLOGP
3.07
XLogP3
4
Consensus LogP
3.51
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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