2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid

C14H12F15NO3 — CID 76569348

IUPAC2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F15NO3/c1-4(5(2)7(32)33)6(31)30-3-8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h4-5H,3H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyBQEPLBIAQMNMKN-UHFFFAOYSA-N
MW527.22 g/mol
LogP4.83
Rot. Bonds10

About 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid

2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid (PubChem CID 76569348) has the molecular formula C14H12F15NO3 and a molecular weight of 527.22 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
PubChem CID76569348
Molecular FormulaC14H12F15NO3
Molecular Weight527.22 g/mol
Exact Mass527.06
IUPAC Name2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F15NO3/c1-4(5(2)7(32)33)6(31)30-3-8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h4-5H,3H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyBQEPLBIAQMNMKN-UHFFFAOYSA-N
XLogP4.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.22
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid (CID 76569348) is 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid is CC(C(=O)O)C(C)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid?
The InChIKey is BQEPLBIAQMNMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F15NO3/c1-4(5(2)7(32)33)6(31)30-3-8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h4-5H,3H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid?
2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid has a molecular weight of 527.22 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid is sourced from PubChem (CID 76569348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).