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CAS 205445-51-8 N-(tert-Butoxycarbonyl)-3,4-difluoro-D-phenylalanine molecular structure lightbox
CAS RN: 205445-51-8

N-(tert-Butoxycarbonyl)-3,4-difluoro-D-phenylalanine

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260416 1g In stock Inquiry
Batchno.20250809 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250406 1g In stock Shanghai Inquiry
Batchno.20260119 25g In stock Shanghai, Chengdu Inquiry
Batchno.20250226 5g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
  • Product code: SSC-096603
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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: 5g
  • Available purity: ＞97%
  • 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 205445-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

205445-51-8 / (2R)-3-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 205445-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205445-51-8
Multi CAS
No
Molecular Formula
C14H17F2NO4
Molecular Weight
301.290000
Exact Mass
301.112564
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1)F)F)C(=O)O
InChI
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey
CYAOPVHXASZUDE-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.86
TPSA
75.63

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-2.79

Drug-likeness / Medicinal Chemistry

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

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