![CAS 1256490-31-9 N-[(S)-(4-Nitrophenoxy)phenoxyphosphinyl]-L-alanine 1-Methylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256490-31-9.gif)
CAS RN: 1256490-31-9
N-[(S)-(4-Nitrophenoxy)phenoxyphosphinyl]-L-alanine 1-Methylethyl ester
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.20250102 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1256490-31-9
- Purity/Analytical Methods: >99.0%
1256490-31-9 / propan-2-yl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
Basic Information
CAS
1256490-31-9
Multi CAS
No
Molecular Formula
C18H21N2O7P
Molecular Weight
408.300000
Exact Mass
408.108638
SMILES
C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H21N2O7P/c1-13(2)25-18(21)14(3)19-28(24,26-16-7-5-4-6-8-16)27-17-11-9-15(10-12-17)20(22)23/h4-14H,1-3H3,(H,19,24)/t14-,28-/m0/s1
InChIKey
NYJKISSOEZMRHH-POXGOYDTSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
102.23
TPSA
117
LogP / Solubility
WLOGP
4.09
MLOGP
3.62
XLogP3
3.8
Consensus LogP
3.84
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.79
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)
-2.31
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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