CAS RN: 117591-20-5
CALPEPTIN
Product Availability
Choose a grade to view its available package options.
12 package records11 with current stock4 grade groups
- Product code: SSC-017428
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: 0.25g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
117591-20-5 / benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate
benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate | SCHEMBL2250091 | CHEMBL3194728
Basic Information
CAS
117591-20-5
Multi CAS
Yes
Molecular Formula
C20H30N2O4
Molecular Weight
362.500000
Exact Mass
362.220557
SMILES
CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
InChIKey
PGGUOGKHUUUWAF-ROUUACIJSA-N
Synonyms
benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate
SCHEMBL2250091
CHEMBL3194728
CHEBI:93910
BDBM512927
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
100.53
TPSA
84.5
LogP / Solubility
WLOGP
3.2
MLOGP
2.84
XLogP3
3.9
Consensus LogP
3.31
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
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
Yes
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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