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CAS 186431-96-9 Phenylalanine, N-[(1,1-diMethylethoxy)carbonyl]-2-fluoro- molecular structure lightbox
CAS RN: 186431-96-9

Phenylalanine, N-[(1,1-diMethylethoxy)carbonyl]-2-fluoro-

  • Product code: SSC-086544
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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 186431-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

186431-96-9 / 3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 186431-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186431-96-9
Multi CAS
No
Molecular Formula
C14H18FNO4
Molecular Weight
283.290000
Exact Mass
283.121986
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1F)C(=O)O
InChI
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
NTWUXBKUDXGMHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.9
TPSA
75.63

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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