3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid

C11H19F3N2O3 — CID 114131789

IUPAC3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCC(CC(F)(F)F)NC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H19F3N2O3/c1-6(2)8(9(17)18)5-15-10(19)16-7(3)4-11(12,13)14/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyJZUJCQQNSXTEIN-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.98
Rot. Bonds6

About 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid

3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid (PubChem CID 114131789) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid
PubChem CID114131789
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCC(CC(F)(F)F)NC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H19F3N2O3/c1-6(2)8(9(17)18)5-15-10(19)16-7(3)4-11(12,13)14/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyJZUJCQQNSXTEIN-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65224210
2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 65223478
2-[[1-(furan-2-yl)propan-2-ylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65223156
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-3-methylbutanoic acid
CID 79011963
2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 114111567
2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
CID 65219944
2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65221297
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
2-[[(3-methoxy-2-methylpropyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65221880
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid (CID 114131789) is 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid is CC(CC(F)(F)F)NC(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid?
The InChIKey is JZUJCQQNSXTEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-6(2)8(9(17)18)5-15-10(19)16-7(3)4-11(12,13)14/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid?
3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid has a molecular weight of 284.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 114131789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).