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

C8H12F3NO4 — CID 107834250

IUPAC(2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESO=C(CCC(F)(F)F)NCC[C@H](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)/t5-/m0/s1
InChIKeyWUVBPVKKWUEDDB-YFKPBYRVSA-N
MW243.18 g/mol
LogP0.28
Rot. Bonds6

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

(2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid (PubChem CID 107834250) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
PubChem CID107834250
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name(2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESO=C(CCC(F)(F)F)NCC[C@H](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)/t5-/m0/s1
InChIKeyWUVBPVKKWUEDDB-YFKPBYRVSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid (CID 107834250) is (2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid is O=C(CCC(F)(F)F)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The InChIKey is WUVBPVKKWUEDDB-YFKPBYRVSA-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)/t5-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
(2S)-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 (2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid is sourced from PubChem (CID 107834250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).