![CAS 251572-86-8 Thiazolidine,3-[(2S,3S)-2-aMino-3-Methyl-1-oxopentyl]-, (2E)-2-butenedioate (2:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/251572-86-8.gif)
CAS RN: 251572-86-8
Thiazolidine,3-[(2S,3S)-2-aMino-3-Methyl-1-oxopentyl]-, (2E)-2-butenedioate (2:1)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260520 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS251572-86-8
- Purity/Analytical Methods: >99.0%
251572-86-8 / (2S,3S)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)pentan-1-one;(E)-but-2-enedioic acid
Basic Information
CAS
251572-86-8
Multi CAS
No
Molecular Formula
C13H22N2O5S
Molecular Weight
318.390000
Exact Mass
318.124943
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCSC1)N.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C9H18N2OS.C4H4O4/c1-3-7(2)8(10)9(12)11-4-5-13-6-11;5-3(6)1-2-4(7)8/h7-8H,3-6,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-,8-;/m0./s1
InChIKey
ZSOPWZQRZHWYFY-NUXPJIRBSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
80.88
TPSA
120.93
LogP / Solubility
WLOGP
0.6
MLOGP
0.55
XLogP3
0.6
Consensus LogP
0.58
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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