CAS RN: 202874-73-5
3-Oxazolidinebutanoic acid, β-methyl-γ,2-dioxo-4-(phenylmethyl)-, 1,1-dimethylethyl ester, (βR,4S)-
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- Product code: starshine_CAS202874-73-5
- Purity/Analytical Methods: >99.0%
202874-73-5 / tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanoate
Basic Information
CAS
202874-73-5
Multi CAS
No
Molecular Formula
C19H25NO5
Molecular Weight
347.400000
Exact Mass
347.173273
SMILES
C[C@H](CC(=O)OC(C)(C)C)C(=O)N1[C@H](COC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C19H25NO5/c1-13(10-16(21)25-19(2,3)4)17(22)20-15(12-24-18(20)23)11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/t13-,15+/m1/s1
InChIKey
YOMHJOZBENFTEE-HIFRSBDPSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
91.75
TPSA
72.91
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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