Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1318777-54-6 / [(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl] acetate
Basic Information
CAS
1318777-54-6
Multi CAS
No
Molecular Formula
C14H18N2O4
Molecular Weight
278.300000
Exact Mass
278.126657
SMILES
CC(=O)N[C@H](COC(=O)C)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C14H18N2O4/c1-10(17)16-13(9-20-11(2)18)14(19)15-8-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3,(H,15,19)(H,16,17)/t13-/m1/s1
InChIKey
KQGUKRMTHAVMFN-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.53
TPSA
84.5
LogP / Solubility
WLOGP
0.37
MLOGP
0.34
XLogP3
0.3
Consensus LogP
0.34
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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