CAS RN: 1069067-08-8
17-(t-Butyloxycarbonyl-amino)-9-aza-3,6,12,15-tetraoxa-10-on-heptadecanoic acid
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-008397
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, 5g, 10g, 25g
- 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.
1069067-08-8 / 2-[2-[2-[[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
Boc-O2Oc-O2Oc-OH | Boc-AEEA-AEEA | MFCD09752854
Basic Information
CAS
1069067-08-8
Multi CAS
No
Molecular Formula
C17H32N2O9
Molecular Weight
408.400000
Exact Mass
408.210781
SMILES
CC(C)(C)OC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O
InChI
InChI=1S/C17H32N2O9/c1-17(2,3)28-16(23)19-5-7-25-8-10-26-12-14(20)18-4-6-24-9-11-27-13-15(21)22/h4-13H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)
InChIKey
QXIKSCWOIOVKSH-UHFFFAOYSA-N
Synonyms
Boc-O2Oc-O2Oc-OH
Boc-AEEA-AEEA
MFCD09752854
17-(t-Butyloxycarbonyl-amino)-9-aza-3,6,12,15-tetraoxa-10-on-heptadecanoic acid
2,2-Dimethyl-4,13-dioxo-3,8,11,17,20-pentaoxa-5,14-diazadocosan-22-oic acid
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.82
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
3
Molar refractivity
98.16
TPSA
141.65
LogP / Solubility
WLOGP
-0.22
MLOGP
-0.17
XLogP3
-0.7
Consensus LogP
-0.36
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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