2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid

C9H15F3N2O4 — CID 55260124

IUPAC2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-6(7(15)16)14(2)8(17)13-3-4-18-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyXFEHZLRPAXNDEP-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.68
Rot. Bonds6

About 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid

2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid (PubChem CID 55260124) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
PubChem CID55260124
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-6(7(15)16)14(2)8(17)13-3-4-18-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyXFEHZLRPAXNDEP-UHFFFAOYSA-N
XLogP0.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,3-trifluoro-N-(methylcarbamoyl)alaninate
CID 3359082
(1-Ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol
CID 91169602
2-(2,2,2-Trifluoroethylcarbamoylamino)propanoic acid
CID 16788156
ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
CID 40557702
ethyl (2R)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
CID 40557744
Methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid
CID 44613837
Ethyl 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54949013
2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]acetic acid
CID 54962278
2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]propanoic acid
CID 54962279
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009420
3-Hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009421
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 55009461

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid (CID 55260124) is 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is XFEHZLRPAXNDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-6(7(15)16)14(2)8(17)13-3-4-18-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 55260124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).