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

C10H17F3N2O4 — CID 63832124

IUPAC2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-3-7(8(16)17)15(2)9(18)14-4-5-19-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyMTDXGVRTRQAMPR-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.07
Rot. Bonds7

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

2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid (PubChem CID 63832124) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
PubChem CID63832124
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c1-3-7(8(16)17)15(2)9(18)14-4-5-19-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyMTDXGVRTRQAMPR-UHFFFAOYSA-N
XLogP1.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid (CID 63832124) is 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid is CCC(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]butanoic acid?
The InChIKey is MTDXGVRTRQAMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-3-7(8(16)17)15(2)9(18)14-4-5-19-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid has a molecular weight of 286.25 g/mol, XLogP of 1.07, 7 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]butanoic acid is sourced from PubChem (CID 63832124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).