CAS RN: 137391-68-5
(R)-4-Nitrobenzyl 2-diazo-4-((2R,3S)-3-((R)-1-hydroxy-ethyl)-4-oxoazetidin-2-yl)-3-oxopentanoate
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.20250708 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: LINR922157
137391-68-5 / (4-nitrophenyl)methyl (4R)-2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
Basic Information
CAS
137391-68-5
Multi CAS
No
Molecular Formula
C17H18N4O7
Molecular Weight
390.300000
Exact Mass
390.117549
SMILES
C[C@H]([C@@H]1[C@H](NC1=O)[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C17H18N4O7/c1-8(13-12(9(2)22)16(24)19-13)15(23)14(20-18)17(25)28-7-10-3-5-11(6-4-10)21(26)27/h3-6,8-9,12-13,22H,7H2,1-2H3,(H,19,24)/t8-,9-,12-,13-/m1/s1
InChIKey
FDXUXRZSNNSUGD-NRMKKVEVSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
92.79
TPSA
172.24
LogP / Solubility
WLOGP
0.01
MLOGP
0.03
XLogP3
1.5
Consensus LogP
0.51
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
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)
-5.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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