4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid

C9H15F3N2O3 — CID 16789914

IUPAC4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-5(2)3-6(7(15)16)14-8(17)13-4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyMENBBNNSAPRMOT-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.35
Rot. Bonds5

About 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid

4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid (PubChem CID 16789914) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
PubChem CID16789914
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-5(2)3-6(7(15)16)14-8(17)13-4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyMENBBNNSAPRMOT-UHFFFAOYSA-N
XLogP1.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid (CID 16789914) is 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid is CC(C)CC(NC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The InChIKey is MENBBNNSAPRMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-5(2)3-6(7(15)16)14-8(17)13-4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 16789914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).