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CAS 205445-53-0 Boc-D-3,5-Difluorophenylalanine molecular structure lightbox
CAS RN: 205445-53-0

Boc-D-3,5-Difluorophenylalanine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: SSC-096605
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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 205445-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

205445-53-0 / (2R)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 205445-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205445-53-0
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(=CC(=C1)F)F)C(=O)O
InChI
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey
CZBNUDVCRKSYDG-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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