2-{[(Tert-butoxy)carbonyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid

HCID 22309176CAS 146621-92-3

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)NC(C(=O)O)c1cccc(C(F)(F)F)c1
InChIKey: NVMKZXKHKQKKFE-UHFFFAOYSA-N
Molecular formula: C14H16F3NO4
Average molar mass: 319.28 g/mol
Monoisotopic mass: 319.10314265

Names & identifiers

Preferred name: 2-{[(Tert-butoxy)carbonyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
English name: N-BOC-2-(3-TRIFLUOROMETHYL-PHENYL)-DL-GLYCINE
Molecular formula: C14H16F3NO4
Molecular weight: 319.28

Names & synonyms

2-{[(tert-butoxy)carbonyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid2-(((tert-butoxy)carbonyl)amino)-2-(3-(trifluoromethyl)phenyl)acetic acidRefChem:447041675-730-1146621-92-3N-Boc-2-(3-trifluoromethylphenyl)-DL-glycinen-boc-2-(3-trifluoromethyl-phenyl)-dl-glycine[(tert-butoxycarbonyl)amino][3-(trifluoromethyl)phenyl]acetic acidMFCD07388839N-Boc-2-[3-(trifluoromethyl)phenyl]-DL-glycine2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acidC14H16F3NO4

Show more names

Boc-2-(3-(TrifluoroMethyl)-phenyl)glycineBenzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid

Benzeneacetic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-2-(tert-butoxycarbonylamino)-2-(3-(trifluoromethyl)phenyl)acetic acid2-((tert-Butoxycarbonyl)amino)-2-(3-(trifluoromethyl)phenyl)aceticacid2-(tert-butoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid2-((tert-Butoxycarbonyl)amino)-2-(3-(trifluoromethyl)phenyl)acetic acidSCHEMBL381877SCHEMBL30117107tert-Butoxycarbonylamino-(3-trif

Database identifiers

CAS: 146621-92-3
PubChem CID: 22309176
DTXSID: DTXSID00624568
EC Number: 675-730-1

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 417

Physicochemical properties

Boiling point: 398.5 · 398.5±42.0 °C(Predicted)
Density: 1.297 · 1.297±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.36 · 3.36±0.10(Predicted)
Appearance: white solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362