3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid

C13H23F3N2O3 — CID 79788617

IUPAC3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
SMILESCC(C)(C)CC(C)(C)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-10(2,3)7-11(4,5)17-9(21)18-12(6,8(19)20)13(14,15)16/h7H2,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyPLZIXSGACFYWGJ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.91
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid (PubChem CID 79788617) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
PubChem CID79788617
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
SMILESCC(C)(C)CC(C)(C)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-10(2,3)7-11(4,5)17-9(21)18-12(6,8(19)20)13(14,15)16/h7H2,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyPLZIXSGACFYWGJ-UHFFFAOYSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-Trifluoroacetic acid;2,4,4-trimethylpentan-2-ylurea
CID 157169581
2-[2,2,2-Trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid
CID 79264413
2-(Tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792465
3,3,3-Trifluoro-2-methyl-2-(2-methylbutan-2-ylcarbamoylamino)propanoic acid
CID 79798961
3,3,3-Trifluoro-2-methyl-2-(4-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 79800807
2-[[3,3-Dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79800832
3,3,3-Trifluoro-2-methyl-2-[(1-methylcyclopentyl)carbamoylamino]propanoic acid
CID 79800856
3,3,3-Trifluoro-2-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]propanoic acid
CID 79801010
3,3,3-Trifluoro-2-methyl-2-(4-methylpentylcarbamoylamino)propanoic acid
CID 79801069
3,3,3-Trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid
CID 79801130
3,3,3-Trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 79801300
3,3,3-Trifluoro-2-methyl-2-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 79801539

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid (CID 79788617) is 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid is CC(C)(C)CC(C)(C)NC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid?
The InChIKey is PLZIXSGACFYWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-10(2,3)7-11(4,5)17-9(21)18-12(6,8(19)20)13(14,15)16/h7H2,1-6H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid has a molecular weight of 312.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79788617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).