4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid

C11H19F3N2O4 — CID 63832295

IUPAC4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-10(2,4-3-8(17)18)16-9(19)15-5-6-20-7-11(12,13)14/h3-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyWKZIBHLTYKJAOU-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.51
Rot. Bonds8

About 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid

4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid (PubChem CID 63832295) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
PubChem CID63832295
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-10(2,4-3-8(17)18)16-9(19)15-5-6-20-7-11(12,13)14/h3-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyWKZIBHLTYKJAOU-UHFFFAOYSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.51
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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Related Compounds

4-(2-carbamoyloxyethylcarbamoylamino)-4-methylpentanoic acid
CID 83204394
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 82014762
4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
CID 65284068
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113223589
4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid
CID 64576045
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylpentanoic acid
CID 62049449

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid (CID 63832295) is 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The InChIKey is WKZIBHLTYKJAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-10(2,4-3-8(17)18)16-9(19)15-5-6-20-7-11(12,13)14/h3-7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid has a molecular weight of 300.28 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 63832295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).