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CAS 57618-17-4 N-ALPHA-TRITYL-L-ASPARAGINE molecular structure lightbox
CAS RN: 57618-17-4

N-ALPHA-TRITYL-L-ASPARAGINE

  • Product code: SSC-165787
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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 57618-17-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

57618-17-4 / 4-amino-4-oxo-2-(tritylamino)butanoic acid

Standard CAS: 57618-17-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57618-17-4
Multi CAS
Yes
Molecular Formula
C23H22N2O3
Molecular Weight
374.400000
Exact Mass
374.163043
InChI
InChI=1S/C23H22N2O3/c24-21(26)16-20(22(27)28)25-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,25H,16H2,(H2,24,26)(H,27,28)/t20-/m0/s1
InChIKey
QIRPOVMESMPVKL-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
3
Molar refractivity
107.58
TPSA
92.42

LogP / Solubility

WLOGP
2.9
MLOGP
2.57
XLogP3
0.7
Consensus LogP
2.06
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble

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)
-2.95

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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