![CAS 1255912-98-1 (Z)-2-[[[(2-Amino-4-thiazolyl)[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl] carbamoyl]methylene]amino]oxy]-2-methylpropionic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1255912-98-1.gif)
CAS RN: 1255912-98-1
(Z)-2-[[[(2-Amino-4-thiazolyl)[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl] carbamoyl]methylene]amino]oxy]-2-methylpropionic acid methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251121 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1255912-98-1
- Purity/Analytical Methods: >99.0%
1255912-98-1 / (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
Basic Information
CAS
1255912-98-1
Multi CAS
No
Molecular Formula
C14H19N5O8S2
Molecular Weight
449.500000
Exact Mass
449.067505
SMILES
C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\OC(C)(C)C(=O)OC)/C2=CSC(=N2)N
InChI
InChI=1S/C14H19N5O8S2/c1-6-8(11(21)19(6)29(23,24)25)17-10(20)9(7-5-28-13(15)16-7)18-27-14(2,3)12(22)26-4/h5-6,8H,1-4H3,(H2,15,16)(H,17,20)(H,23,24,25)/b18-9-/t6-,8-/m0/s1
InChIKey
CQUHUEUXGMCCNH-KEJSBTELSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
3
Molar refractivity
100.03
TPSA
190.58
LogP / Solubility
WLOGP
-1.08
MLOGP
-0.92
XLogP3
0.6
Consensus LogP
-0.47
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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