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CAS 17543-17-8 Z-ASP(OTBU)-ONP molecular structure lightbox
CAS RN: 17543-17-8

Z-ASP(OTBU)-ONP

  • Product code: SSC-076986
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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: 1g
  • 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 17543-17-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

17543-17-8 / 4-O-tert-butyl 1-O-(4-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)butanedioate

Standard CAS: 17543-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17543-17-8
Multi CAS
No
Molecular Formula
C22H24N2O8
Molecular Weight
444.400000
Exact Mass
444.153266
SMILES
CC(C)(C)OC(=O)C[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H24N2O8/c1-22(2,3)32-19(25)13-18(23-21(27)30-14-15-7-5-4-6-8-15)20(26)31-17-11-9-16(10-12-17)24(28)29/h4-12,18H,13-14H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKey
KAURUWJRWPNSJD-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
1
Molar refractivity
112.74
TPSA
134.07

LogP / Solubility

WLOGP
3.53
MLOGP
3.13
XLogP3
3.6
Consensus LogP
3.42
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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