CAS RN: 1425038-21-6
(S)-3,3-Dimethyl-2-((1R,2R)-2-pent-4-ynyl-cyclopropoxycarbonylamino)-butyric acid, tert-butylamine salt
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260111 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1425038-21-6
- Purity/Analytical Methods: >99.0%
1425038-21-6 / (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
Basic Information
CAS
1425038-21-6
Multi CAS
No
Molecular Formula
C19H34N2O4
Molecular Weight
354.500000
Exact Mass
354.251858
SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)O[C@@H]1C[C@H]1CCCC#C.CC(C)(C)N
InChI
InChI=1S/C15H23NO4.C4H11N/c1-5-6-7-8-10-9-11(10)20-14(19)16-12(13(17)18)15(2,3)4;1-4(2,3)5/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18);5H2,1-3H3/t10-,11-,12-;/m1./s1
InChIKey
YWWBXQRMMYKIGX-AUYLJXNTSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.79
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
99.01
TPSA
101.65
LogP / Solubility
WLOGP
3.15
MLOGP
2.79
XLogP3
3.15
Consensus LogP
3.03
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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