(2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid

C8H9F6NO3 — CID 87669501

IUPAC(2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
SMILESC[C@@](F)(C(=O)O)C(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F6NO3/c1-6(9,5(17)18)4(16)15-3-2-7(10,11)8(12,13)14/h2-3H2,1H3,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyNDCKQNFIMRBDSA-LURJTMIESA-N
MW281.15 g/mol
LogP1.50
Rot. Bonds5

About (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid

(2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid (PubChem CID 87669501) has the molecular formula C8H9F6NO3 and a molecular weight of 281.15 g/mol. Its IUPAC name is (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
PubChem CID87669501
Molecular FormulaC8H9F6NO3
Molecular Weight281.15 g/mol
Exact Mass281.05
IUPAC Name(2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
SMILESC[C@@](F)(C(=O)O)C(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F6NO3/c1-6(9,5(17)18)4(16)15-3-2-7(10,11)8(12,13)14/h2-3H2,1H3,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyNDCKQNFIMRBDSA-LURJTMIESA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The IUPAC name of (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid (CID 87669501) is (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid.
What is the SMILES notation for (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The canonical SMILES for (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid is C[C@@](F)(C(=O)O)C(=O)NCCC(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The InChIKey is NDCKQNFIMRBDSA-LURJTMIESA-N. The full InChI is InChI=1S/C8H9F6NO3/c1-6(9,5(17)18)4(16)15-3-2-7(10,11)8(12,13)14/h2-3H2,1H3,(H,15,16)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
(2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid has a molecular weight of 281.15 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid is sourced from PubChem (CID 87669501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).