U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C16H20F3NO4
Molecular Weight 347.3295
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Methyl (?S)-?-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluorobenzenebutanoate

SMILES

COC(=O)C[C@H](CC1=C(F)C=C(F)C(F)=C1)NC(=O)OC(C)(C)C

InChI

InChIKey=INQCBWDBMIXHDN-JTQLQIEISA-N
InChI=1S/C16H20F3NO4/c1-16(2,3)24-15(22)20-10(7-14(21)23-4)5-9-6-12(18)13(19)8-11(9)17/h6,8,10H,5,7H2,1-4H3,(H,20,22)/t10-/m0/s1

HIDE SMILES / InChI

Molecular Formula C16H20F3NO4
Molecular Weight 347.3295
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 17:27:55 GMT 2025
Edited
by admin
on Wed Apr 02 17:27:55 GMT 2025
Record UNII
VH77XLR6SX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Benzenebutanoic acid, ?-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluoro-, methyl ester, (?S)-
Preferred Name English
Methyl (?S)-?-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluorobenzenebutanoate
Systematic Name English
Code System Code Type Description
CAS
1402569-71-4
Created by admin on Wed Apr 02 17:27:55 GMT 2025 , Edited by admin on Wed Apr 02 17:27:55 GMT 2025
PRIMARY
FDA UNII
VH77XLR6SX
Created by admin on Wed Apr 02 17:27:55 GMT 2025 , Edited by admin on Wed Apr 02 17:27:55 GMT 2025
PRIMARY
PUBCHEM
71472673
Created by admin on Wed Apr 02 17:27:55 GMT 2025 , Edited by admin on Wed Apr 02 17:27:55 GMT 2025
PRIMARY