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CAS 196404-55-4 (4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid molecular structure lightbox
CAS RN: 196404-55-4

(4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid

  • Product code: SSC-092746
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 196404-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g >95% 0 Out of Stock Shanghai Inquiry

196404-55-4 / (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid

Standard CAS: 196404-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
196404-55-4
Multi CAS
No
Molecular Formula
C22H25NO6
Molecular Weight
399.400000
Exact Mass
399.168188
SMILES
CC(C)(C)OC(=O)N1[C@H]([C@@H](OC1C2=CC=C(C=C2)OC)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
InChIKey
MSVWUXLRSKRKFZ-PAMZHZACSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
105.5
TPSA
85.3

LogP / Solubility

WLOGP
4.16
MLOGP
3.68
XLogP3
3.5
Consensus LogP
3.78
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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