2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid

C12H20F3NO3 — CID 114129721

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid
SMILESCC(CC(F)(F)F)NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-7(2)11(4,10(18)19)6-9(17)16-8(3)5-12(13,14)15/h7-8H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyRUPQFCXVGBESNJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.58
Rot. Bonds6

About 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid (PubChem CID 114129721) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid
PubChem CID114129721
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid
SMILESCC(CC(F)(F)F)NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-7(2)11(4,10(18)19)6-9(17)16-8(3)5-12(13,14)15/h7-8H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyRUPQFCXVGBESNJ-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid (CID 114129721) is 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid is CC(CC(F)(F)F)NC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid?
The InChIKey is RUPQFCXVGBESNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-7(2)11(4,10(18)19)6-9(17)16-8(3)5-12(13,14)15/h7-8H,5-6H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid is sourced from PubChem (CID 114129721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).