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CAS 269398-93-8 BOC-(R)-3-AMINO-4-(PENTAFLUORO-PHENYL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 269398-93-8

BOC-(R)-3-AMINO-4-(PENTAFLUORO-PHENYL)-BUTYRIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-125377
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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: ＞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 269398-93-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

269398-93-8 / (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

Standard CAS: 269398-93-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
269398-93-8
Multi CAS
No
Molecular Formula
C15H16F5NO4
Molecular Weight
369.280000
Exact Mass
369.099949
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=C(C(=C(C(=C1F)F)F)F)F)CC(=O)O
InChI
InChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)21-6(5-8(22)23)4-7-9(16)11(18)13(20)12(19)10(7)17/h6H,4-5H2,1-3H3,(H,21,24)(H,22,23)/t6-/m0/s1
InChIKey
BXJBNSOJUYXDRT-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.35
TPSA
75.63

LogP / Solubility

WLOGP
3.29
MLOGP
2.92
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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
Yes
Log Kp (skin permeation)
-2.63

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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