2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid

C8H12F3NO4 — CID 107832053

IUPAC2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESO=C(CCC(F)(F)F)NCCC(O)C(=O)O
InChIInChI=1S/C8H12F3NO4/c9-8(10,11)3-1-6(14)12-4-2-5(13)7(15)16/h5,13H,1-4H2,(H,12,14)(H,15,16)
InChIKeyWUVBPVKKWUEDDB-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.28
Rot. Bonds6

About 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid

2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid (PubChem CID 107832053) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
PubChem CID107832053
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESO=C(CCC(F)(F)F)NCCC(O)C(=O)O
InChIInChI=1S/C8H12F3NO4/c9-8(10,11)3-1-6(14)12-4-2-5(13)7(15)16/h5,13H,1-4H2,(H,12,14)(H,15,16)
InChIKeyWUVBPVKKWUEDDB-UHFFFAOYSA-N
XLogP0.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 20526550
2-Hydroxy-5-(2,2,2-trifluoroacetamido)pentanoic acid
CID 20526551
(2,5-dioxopyrrolidin-1-yl) (2S)-2-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88808833
(2,5-Dioxopyrrolidin-1-yl) 2-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88808834
(2S)-2-hydroxy-4-(trifluoroacetamido)butanoic acid
CID 88808976
(2R)-3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid
CID 89082411
3,3-Difluoro-2-hydroxy-4-(methylamino)butanoic acid
CID 90860874
(2S)-2-hydroxy-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 153706087
2-Hydroxy-3-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 66165207
2-Hydroxy-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 66166043
(2S)-2-hydroxy-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)butanoic acid
CID 105945076
4-[(2,2-Difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid
CID 106167933

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The IUPAC name of 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid (CID 107832053) is 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid.
What is the SMILES notation for 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The canonical SMILES for 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid is O=C(CCC(F)(F)F)NCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The InChIKey is WUVBPVKKWUEDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c9-8(10,11)3-1-6(14)12-4-2-5(13)7(15)16/h5,13H,1-4H2,(H,12,14)(H,15,16).
What are the key properties of 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid has a molecular weight of 243.18 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid is sourced from PubChem (CID 107832053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).