2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid

C9H15F3N2O4 — CID 54962279

IUPAC2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-6(7(15)16)14-8(17)13-3-2-4-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyNEWXEMRSBHQYQL-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.73
Rot. Bonds7

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

2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid (PubChem CID 54962279) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid
PubChem CID54962279
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-6(7(15)16)14-8(17)13-3-2-4-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyNEWXEMRSBHQYQL-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
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-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid (CID 54962279) is 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid is CC(NC(=O)NCCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid?
The InChIKey is NEWXEMRSBHQYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-6(7(15)16)14-8(17)13-3-2-4-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid?
2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 54962279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).