[2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

C17H22F3N3O6S — CID 5022808

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCCNC(=O)NC(=O)COC(=O)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C17H22F3N3O6S/c1-4-21-16(26)22-13(24)9-29-15(25)14(10(2)3)23-30(27,28)12-7-5-6-11(8-12)17(18,19)20/h5-8,10,14,23H,4,9H2,1-3H3,(H2,21,22,24,26)
InChIKeyHMGNAXAYIVRNLO-UHFFFAOYSA-N
MW453.44 g/mol
LogP1.40
Rot. Bonds8

About [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (PubChem CID 5022808) has the molecular formula C17H22F3N3O6S and a molecular weight of 453.44 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
PubChem CID5022808
Molecular FormulaC17H22F3N3O6S
Molecular Weight453.44 g/mol
Exact Mass453.12
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCCNC(=O)NC(=O)COC(=O)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C17H22F3N3O6S/c1-4-21-16(26)22-13(24)9-29-15(25)14(10(2)3)23-30(27,28)12-7-5-6-11(8-12)17(18,19)20/h5-8,10,14,23H,4,9H2,1-3H3,(H2,21,22,24,26)
InChIKeyHMGNAXAYIVRNLO-UHFFFAOYSA-N
XLogP1.40
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (CID 5022808) is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is CCNC(=O)NC(=O)COC(=O)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The InChIKey is HMGNAXAYIVRNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O6S/c1-4-21-16(26)22-13(24)9-29-15(25)14(10(2)3)23-30(27,28)12-7-5-6-11(8-12)17(18,19)20/h5-8,10,14,23H,4,9H2,1-3H3,(H2,21,22,24,26).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate has a molecular weight of 453.44 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 5022808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).