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

C10H16F3NO3 — CID 43529728

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-6(2)9(3,8(16)17)4-7(15)14-5-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyMMNZOSVUNVHVFE-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.80
Rot. Bonds5

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

2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 43529728) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID43529728
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-6(2)9(3,8(16)17)4-7(15)14-5-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyMMNZOSVUNVHVFE-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 83529533
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CID 57572649
4,4,4-Trifluoro-3-(2,2,4-trimethylpentanoylamino)butanoic acid
CID 57700684
3-[(2,2-Diethyl-4-methylpentanoyl)amino]-4,4,4-trifluorobutanoic acid
CID 57700746
4-[(2,2-Difluoro-4-methylpentanoyl)amino]butanoic acid
CID 59459026
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
(3R)-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 89205912
(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid
CID 143490817
4-(5-Ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 155110950
4-[[4-(Aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid
CID 163843457
2-Methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]hexanoic acid
CID 20979449
(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 23631914

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid (CID 43529728) is 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid is CC(C)C(C)(CC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is MMNZOSVUNVHVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-6(2)9(3,8(16)17)4-7(15)14-5-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.80, 5 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-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 43529728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).