CAS RN: 177423-00-6
tert-butyl (3R,4S,5S)-4-((S)-2-amino-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250221 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS177423-00-6
- Purity/Analytical Methods: >99.0%
177423-00-6 / tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
Basic Information
CAS
177423-00-6
Multi CAS
No
Molecular Formula
C19H38N2O4
Molecular Weight
358.500000
Exact Mass
358.283158
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@H](C(C)C)N
InChI
InChI=1S/C19H38N2O4/c1-10-13(4)17(21(8)18(23)16(20)12(2)3)14(24-9)11-15(22)25-19(5,6)7/h12-14,16-17H,10-11,20H2,1-9H3/t13-,14+,16-,17-/m0/s1
InChIKey
NBLWRFNWDBPHKB-FSDCSDTHSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.89
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
100.09
TPSA
81.86
LogP / Solubility
WLOGP
2.59
MLOGP
2.3
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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