CAS RN: 116052-00-7
8-BENZYL (S)-2-AMINOOCTANEDIOATE
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.20251113 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS116052-00-7
- Purity/Analytical Methods: >99.0%
116052-00-7 / (2S)-2-amino-8-oxo-8-phenylmethoxyoctanoic acid
SCHEMBL13764239 | 2-amino-8-benzyloxy-8-oxo-octanoic acid
Basic Information
CAS
116052-00-7
Multi CAS
Yes
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
C1=CC=C(C=C1)COC(=O)CCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C15H21NO4/c16-13(15(18)19)9-5-2-6-10-14(17)20-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,18,19)/t13-/m0/s1
InChIKey
LHSQENYNJGOZKR-ZDUSSCGKSA-N
Synonyms
SCHEMBL13764239
2-amino-8-benzyloxy-8-oxo-octanoic acid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.93
TPSA
89.62
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
-0.4
Consensus LogP
1.18
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
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
2
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