[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate

C16H19F3N2O4 — CID 9014607

IUPAC[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate
SMILESCCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O4/c1-3-7-20-14(23)10(2)21-13(22)9-25-15(24)11-5-4-6-12(8-11)16(17,18)19/h4-6,8,10H,3,7,9H2,1-2H3,(H,20,23)(H,21,22)/t10-/m0/s1
InChIKeyOQNKDEFVARNDBX-JTQLQIEISA-N
MW360.33 g/mol
LogP1.89
Rot. Bonds7

About [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate

[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate (PubChem CID 9014607) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate
PubChem CID9014607
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate
SMILESCCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O4/c1-3-7-20-14(23)10(2)21-13(22)9-25-15(24)11-5-4-6-12(8-11)16(17,18)19/h4-6,8,10H,3,7,9H2,1-2H3,(H,20,23)(H,21,22)/t10-/m0/s1
InChIKeyOQNKDEFVARNDBX-JTQLQIEISA-N
XLogP1.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 9228838
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017791
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198588
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729317
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 2504258
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8808664
[2-(benzhydrylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854042
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018937
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2,3-dimethylbenzoate
CID 9079683
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate (CID 9014607) is [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate is CCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is OQNKDEFVARNDBX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-3-7-20-14(23)10(2)21-13(22)9-25-15(24)11-5-4-6-12(8-11)16(17,18)19/h4-6,8,10H,3,7,9H2,1-2H3,(H,20,23)(H,21,22)/t10-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate?
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 360.33 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 9014607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).