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CAS 119349-14-3 2-TERT-BUTOXYCARBONYLAMINO-3-(3-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 119349-14-3

2-TERT-BUTOXYCARBONYLAMINO-3-(3-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

  • Product code: SSC-019910
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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 119349-14-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

119349-14-3 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

2-(((tert-butoxy)carbonyl)amino)-3-(3-(trifluoromethyl)phenyl)propanoic acid | 2-{[(tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethyl)phenyl]propanoic acid | RefChem:447101

Standard CAS: 119349-14-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119349-14-3
Multi CAS
No
Molecular Formula
C15H18F3NO4
Molecular Weight
333.300000
Exact Mass
333.118793
SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=CC=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-5-4-6-10(7-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)
InChIKey
SHMWDGGGZHFFRC-UHFFFAOYSA-N
Synonyms
2-(((tert-butoxy)carbonyl)amino)-3-(3-(trifluoromethyl)phenyl)propanoic acid 2-{[(tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethyl)phenyl]propanoic acid RefChem:447101 988-829-2 2-tert-Butoxycarbonylamino-3-(3-trifluoromethyl-phenyl)-propionic acid

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
75.94
TPSA
75.63

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
3.4
Consensus LogP
3.16
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-2.46

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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