[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C16H20F3N3O6S — CID 3882502

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O6S/c1-3-20-15(25)22-14(24)10(2)28-13(23)7-8-21-29(26,27)12-6-4-5-11(9-12)16(17,18)19/h4-6,9-10,21H,3,7-8H2,1-2H3,(H2,20,22,24,25)
InChIKeyCMOZSEYFRGGLEA-UHFFFAOYSA-N
MW439.41 g/mol
LogP1.15
Rot. Bonds8

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 3882502) has the molecular formula C16H20F3N3O6S and a molecular weight of 439.41 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID3882502
Molecular FormulaC16H20F3N3O6S
Molecular Weight439.41 g/mol
Exact Mass439.10
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O6S/c1-3-20-15(25)22-14(24)10(2)28-13(23)7-8-21-29(26,27)12-6-4-5-11(9-12)16(17,18)19/h4-6,9-10,21H,3,7-8H2,1-2H3,(H2,20,22,24,25)
InChIKeyCMOZSEYFRGGLEA-UHFFFAOYSA-N
XLogP1.15
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 3882502) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is CCNC(=O)NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is CMOZSEYFRGGLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O6S/c1-3-20-15(25)22-14(24)10(2)28-13(23)7-8-21-29(26,27)12-6-4-5-11(9-12)16(17,18)19/h4-6,9-10,21H,3,7-8H2,1-2H3,(H2,20,22,24,25).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 439.41 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 3882502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).