[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

C18H24F3N3O6S2 — CID 41114647

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NC(=O)NC(C)C
InChIInChI=1S/C18H24F3N3O6S2/c1-11(2)22-17(27)23-15(25)10-30-16(26)14(7-8-31-3)24-32(28,29)13-6-4-5-12(9-13)18(19,20)21/h4-6,9,11,14,24H,7-8,10H2,1-3H3,(H2,22,23,25,27)/t14-/m0/s1
InChIKeyNXOMJEKEOMJLFZ-AWEZNQCLSA-N
MW499.53 g/mol
LogP1.88
Rot. Bonds10

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (PubChem CID 41114647) has the molecular formula C18H24F3N3O6S2 and a molecular weight of 499.53 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
PubChem CID41114647
Molecular FormulaC18H24F3N3O6S2
Molecular Weight499.53 g/mol
Exact Mass499.11
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NC(=O)NC(C)C
InChIInChI=1S/C18H24F3N3O6S2/c1-11(2)22-17(27)23-15(25)10-30-16(26)14(7-8-31-3)24-32(28,29)13-6-4-5-12(9-13)18(19,20)21/h4-6,9,11,14,24H,7-8,10H2,1-3H3,(H2,22,23,25,27)/t14-/m0/s1
InChIKeyNXOMJEKEOMJLFZ-AWEZNQCLSA-N
XLogP1.88
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2427868
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 4009574
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2410031
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2999102
2-(carbamoylamino)-2-oxoethyl (2S)-3-methyl-2-(2-phenylethenesulfonamido)butanoate
CID 2475907
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2442620
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2442617
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 3252865
Methyl 4-methylsulfanyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoate
CID 3844010
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 3882502
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 4025671
[2-Oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
CID 4841988

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (CID 41114647) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is CSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NC(=O)NC(C)C.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The InChIKey is NXOMJEKEOMJLFZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24F3N3O6S2/c1-11(2)22-17(27)23-15(25)10-30-16(26)14(7-8-31-3)24-32(28,29)13-6-4-5-12(9-13)18(19,20)21/h4-6,9,11,14,24H,7-8,10H2,1-3H3,(H2,22,23,25,27)/t14-/m0/s1.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate has a molecular weight of 499.53 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 41114647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).