2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid

C10H17F3N2O4 — CID 106110385

IUPAC2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-19-7(8(16)17)6-15-9(18)14-5-3-2-4-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUONALFCSBBXHEX-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.12
Rot. Bonds8

About 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid

2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid (PubChem CID 106110385) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
PubChem CID106110385
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-19-7(8(16)17)6-15-9(18)14-5-3-2-4-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUONALFCSBBXHEX-UHFFFAOYSA-N
XLogP1.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid (CID 106110385) is 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid is COC(CNC(=O)NCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The InChIKey is UONALFCSBBXHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-19-7(8(16)17)6-15-9(18)14-5-3-2-4-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid has a molecular weight of 286.25 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106110385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).