3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid

C10H17F3N2O4 — CID 79801988

IUPAC3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid
SMILESCOCCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-9(7(16)17,10(11,12)13)15-8(18)14-5-3-4-6-19-2/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyVWQDZPZXAOXMAO-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.12
Rot. Bonds7

About 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 79801988) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid
PubChem CID79801988
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid
SMILESCOCCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-9(7(16)17,10(11,12)13)15-8(18)14-5-3-4-6-19-2/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyVWQDZPZXAOXMAO-UHFFFAOYSA-N
XLogP1.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid (CID 79801988) is 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid is COCCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is VWQDZPZXAOXMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-9(7(16)17,10(11,12)13)15-8(18)14-5-3-4-6-19-2/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 286.25 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79801988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).