CAS RN: 456527-46-1
“tert-butyl (S)-(3-amino-4-(benzylamino)-4-oxobutyl)carbamate”
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250719 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS456527-46-1
- Purity/Analytical Methods: >99.0%
456527-46-1 / tert-butyl N-[3-amino-4-(benzylamino)-4-oxobutyl]carbamate
Basic Information
CAS
456527-46-1
Multi CAS
Yes
Molecular Formula
C16H25N3O3
Molecular Weight
307.390000
Exact Mass
307.189592
InChI
InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)18-10-9-13(17)14(20)19-11-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKey
PAXTYUSWOAVZKH-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
85.12
TPSA
93.45
LogP / Solubility
WLOGP
1.54
MLOGP
1.37
XLogP3
1.2
Consensus LogP
1.37
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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