2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C12H21F3N2O3 — CID 79801546

IUPAC2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC(CC)(CC)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-5-11(6-2,7-3)17-9(20)16-10(4,8(18)19)12(13,14)15/h5-7H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyTWHWQNPZVSLYSI-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.66
Rot. Bonds6

About 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79801546) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79801546
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC(CC)(CC)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-5-11(6-2,7-3)17-9(20)16-10(4,8(18)19)12(13,14)15/h5-7H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyTWHWQNPZVSLYSI-UHFFFAOYSA-N
XLogP2.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79801546) is 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCC(CC)(CC)NC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is TWHWQNPZVSLYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-5-11(6-2,7-3)17-9(20)16-10(4,8(18)19)12(13,14)15/h5-7H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpentan-3-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79801546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).