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CAS 500770-79-6 (S)-BOC-4-(TRIFLUOROMETHYL)-BETA-PHE-OH molecular structure lightbox
CAS RN: 500770-79-6

(S)-BOC-4-(TRIFLUOROMETHYL)-BETA-PHE-OH

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260425 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-156423
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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 500770-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

500770-79-6 / (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

Standard CAS: 500770-79-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
500770-79-6
Multi CAS
Yes
Molecular Formula
C15F3H18NO4
Molecular Weight
333.300000
Exact Mass
333.118793
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKey
WJMVMQYNFZQHGW-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.81
TPSA
75.63

LogP / Solubility

WLOGP
3.75
MLOGP
3.31
XLogP3
2.8
Consensus LogP
3.29
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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