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CAS 190319-98-3 BOC-BETA-(9-ANTHRYL)-ALA-OH molecular structure lightbox
CAS RN: 190319-98-3

BOC-BETA-(9-ANTHRYL)-ALA-OH

  • Product code: SSC-089103
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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 190319-98-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

190319-98-3 / 3-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 190319-98-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
190319-98-3
Multi CAS
No
Molecular Formula
C22H23NO4
Molecular Weight
365.400000
Exact Mass
365.162708
SMILES
CC(C)(C)OC(=O)NC(CC1=C2C=CC=CC2=CC3=CC=CC=C31)C(=O)O
InChI
InChI=1S/C22H23NO4/c1-22(2,3)27-21(26)23-19(20(24)25)13-18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18/h4-12,19H,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKey
GYXDEFFXDFOZMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
14
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
105.95
TPSA
75.63

LogP / Solubility

WLOGP
4.51
MLOGP
3.99
XLogP3
5
Consensus LogP
4.5
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

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

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