3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid

C9H16F2N2O5 — CID 106110715

IUPAC3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCCOCC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O5/c1-17-6(8(14)15)4-13-9(16)12-2-3-18-5-7(10)11/h6-7H,2-5H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZEZQXMCONYNVBM-UHFFFAOYSA-N
MW270.23 g/mol
LogP-0.33
Rot. Bonds9

About 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid

3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid (PubChem CID 106110715) has the molecular formula C9H16F2N2O5 and a molecular weight of 270.23 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid
PubChem CID106110715
Molecular FormulaC9H16F2N2O5
Molecular Weight270.23 g/mol
Exact Mass270.10
IUPAC Name3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCCOCC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O5/c1-17-6(8(14)15)4-13-9(16)12-2-3-18-5-7(10)11/h6-7H,2-5H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZEZQXMCONYNVBM-UHFFFAOYSA-N
XLogP-0.33
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,2-difluoroethoxy)ethyl]-3-propylurea
CID 103082293
2-methoxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 106110012
1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
CID 103082291
2-methoxy-3-(5-methoxypentylcarbamoylamino)propanoic acid
CID 114144824
2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid
CID 106110510
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-methoxypropanoic acid
CID 106239007
2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128613
3-[(2,2-difluoroacetyl)amino]-2-methoxypropanoic acid
CID 106107877
N-[2-(2,2-difluoroethoxy)ethyl]-2-methoxyacetamide
CID 103082376
2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid
CID 106110030
2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106110731
4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128588

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid (CID 106110715) is 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)NCCOCC(F)F)C(=O)O.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid?
The InChIKey is ZEZQXMCONYNVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O5/c1-17-6(8(14)15)4-13-9(16)12-2-3-18-5-7(10)11/h6-7H,2-5H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid?
3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid has a molecular weight of 270.23 g/mol, XLogP of -0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106110715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).