2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H21F3N2O3 — CID 79800832

IUPAC2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(N(C)C(=O)NC(C)(C(=O)O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H21F3N2O3/c1-7(10(2,3)4)17(6)9(20)16-11(5,8(18)19)12(13,14)15/h7H,1-6H3,(H,16,20)(H,18,19)
InChIKeyZUIJMFBYOLJVMW-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.47
Rot. Bonds3

About 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79800832) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79800832
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(N(C)C(=O)NC(C)(C(=O)O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H21F3N2O3/c1-7(10(2,3)4)17(6)9(20)16-11(5,8(18)19)12(13,14)15/h7H,1-6H3,(H,16,20)(H,18,19)
InChIKeyZUIJMFBYOLJVMW-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79800832) is 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(N(C)C(=O)NC(C)(C(=O)O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is ZUIJMFBYOLJVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-7(10(2,3)4)17(6)9(20)16-11(5,8(18)19)12(13,14)15/h7H,1-6H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79800832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).