2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

C9H15F3N2O4 — CID 63834426

IUPAC2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-6(7(15)16)4-14-8(17)13-2-3-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGKOQULGQTRIORE-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.59
Rot. Bonds7

About 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 63834426) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
PubChem CID63834426
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-6(7(15)16)4-14-8(17)13-2-3-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGKOQULGQTRIORE-UHFFFAOYSA-N
XLogP0.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.59
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

2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 82014762
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63834246
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833005
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
(2R)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 107567023
2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833535
2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113223589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (CID 63834426) is 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is CC(CNC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is GKOQULGQTRIORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-6(7(15)16)4-14-8(17)13-2-3-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 63834426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).