![CAS 1451046-72-2 (2S)-6-[[(E)-but-2-enoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1451046-72-2.gif)
CAS RN: 1451046-72-2
(2S)-6-[[(E)-but-2-enoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
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.20250705 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1451046-72-2
- Purity/Analytical Methods: >99.0%
1451046-72-2 / (2S)-6-[[(E)-but-2-enoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
Basic Information
CAS
1451046-72-2
Multi CAS
No
Molecular Formula
C25H28N2O5
Molecular Weight
436.500000
Exact Mass
436.199822
SMILES
C/C=C/C(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C25H28N2O5/c1-2-9-23(28)26-15-8-7-14-22(24(29)30)27-25(31)32-16-21-19-12-5-3-10-17(19)18-11-4-6-13-20(18)21/h2-6,9-13,21-22H,7-8,14-16H2,1H3,(H,26,28)(H,27,31)(H,29,30)/b9-2+/t22-/m0/s1
InChIKey
WFNXIABNUWPOIE-INZNARQDSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
3
Molar refractivity
121.3
TPSA
104.73
LogP / Solubility
WLOGP
3.84
MLOGP
3.41
XLogP3
3.9
Consensus LogP
3.72
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66
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
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