5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid

C11H19F3N2O5 — CID 81085400

IUPAC5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCOCCCC(NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O5/c1-20-5-2-3-8(9(17)18)16-10(19)15-4-6-21-7-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyXLUFVMUECLGDLL-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.74
Rot. Bonds10

About 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid

5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid (PubChem CID 81085400) has the molecular formula C11H19F3N2O5 and a molecular weight of 316.28 g/mol. Its IUPAC name is 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
PubChem CID81085400
Molecular FormulaC11H19F3N2O5
Molecular Weight316.28 g/mol
Exact Mass316.12
IUPAC Name5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCOCCCC(NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O5/c1-20-5-2-3-8(9(17)18)16-10(19)15-4-6-21-7-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyXLUFVMUECLGDLL-UHFFFAOYSA-N
XLogP0.74
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.74
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

(2R)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 107567023
2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid
CID 106405069
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
5-methoxy-2-(2,2,3,3-tetrafluoropropylcarbamoylamino)pentanoic acid
CID 106295178
5-methoxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340722
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-5-methoxypentanoic acid
CID 106279260
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
2-(3-cyclopentylpropylcarbamoylamino)-5-methoxypentanoic acid
CID 106005297

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid (CID 81085400) is 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid is COCCCC(NC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The InChIKey is XLUFVMUECLGDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O5/c1-20-5-2-3-8(9(17)18)16-10(19)15-4-6-21-7-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid has a molecular weight of 316.28 g/mol, XLogP of 0.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 81085400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).