4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid

C10H16F3NO6S — CID 122067615

IUPAC4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid
SMILESCCOC(=O)CC(C(F)(F)F)S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C10H16F3NO6S/c1-2-20-9(17)6-7(10(11,12)13)21(18,19)14-5-3-4-8(15)16/h7,14H,2-6H2,1H3,(H,15,16)
InChIKeyKSDGQDIRRSRVHD-UHFFFAOYSA-N
MW335.30 g/mol
LogP0.65
Rot. Bonds9

About 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid

4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid (PubChem CID 122067615) has the molecular formula C10H16F3NO6S and a molecular weight of 335.30 g/mol. Its IUPAC name is 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid
PubChem CID122067615
Molecular FormulaC10H16F3NO6S
Molecular Weight335.30 g/mol
Exact Mass335.07
IUPAC Name4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid
SMILESCCOC(=O)CC(C(F)(F)F)S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C10H16F3NO6S/c1-2-20-9(17)6-7(10(11,12)13)21(18,19)14-5-3-4-8(15)16/h7,14H,2-6H2,1H3,(H,15,16)
InChIKeyKSDGQDIRRSRVHD-UHFFFAOYSA-N
XLogP0.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
Methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
CID 55259913
Ethyl 4-(difluoromethylsulfonylamino)butanoate
CID 62732940
4-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]butanoic acid
CID 63826798
2-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]propanoic acid
CID 63827853
Methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate
CID 79041082
Ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
CID 82902090
2-Methyl-4-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067808
3-Methyl-4-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067884
4-(4,4,4-Trifluorobutylsulfonylamino)pentanoic acid
CID 83068694
4-(4,4,4-Trifluorobutylsulfonylamino)butanoic acid
CID 83068838
Methyl 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]butanoate
CID 103081882

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid (CID 122067615) is 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid is CCOC(=O)CC(C(F)(F)F)S(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid?
The InChIKey is KSDGQDIRRSRVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO6S/c1-2-20-9(17)6-7(10(11,12)13)21(18,19)14-5-3-4-8(15)16/h7,14H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid?
4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid has a molecular weight of 335.30 g/mol, XLogP of 0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 122067615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).