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CAS 922178-94-7 BOC-(S)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 922178-94-7

BOC-(S)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID

  • Product code: SSC-205768
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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 922178-94-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

922178-94-7 / (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid

Standard CAS: 922178-94-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
922178-94-7
Multi CAS
Yes
Molecular Formula
C15F3H18NO4
Molecular Weight
333.300000
Exact Mass
333.118793
InChI
InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m0/s1
InChIKey
TUAXCHGULMWHIO-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.43
TPSA
75.63

LogP / Solubility

WLOGP
3.01
MLOGP
2.67
XLogP3
2.7
Consensus LogP
2.79
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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