(2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide

C14H24F3N3O5S — CID 89301029

IUPAC(2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide
SMILESCCS(=O)(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C14H24F3N3O5S/c1-6-26(24,25)20-10(7(2)3)13(23)19-9(5)12(22)18-8(4)11(21)14(15,16)17/h7-10,20H,6H2,1-5H3,(H,18,22)(H,19,23)/t8-,9-,10-/m0/s1
InChIKeyHXUKQXCBKARLFA-GUBZILKMSA-N
MW403.42 g/mol
LogP0.09
Rot. Bonds9

About (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide

(2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide (PubChem CID 89301029) has the molecular formula C14H24F3N3O5S and a molecular weight of 403.42 g/mol. Its IUPAC name is (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide
PubChem CID89301029
Molecular FormulaC14H24F3N3O5S
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name(2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide
SMILESCCS(=O)(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C14H24F3N3O5S/c1-6-26(24,25)20-10(7(2)3)13(23)19-9(5)12(22)18-8(4)11(21)14(15,16)17/h7-10,20H,6H2,1-5H3,(H,18,22)(H,19,23)/t8-,9-,10-/m0/s1
InChIKeyHXUKQXCBKARLFA-GUBZILKMSA-N
XLogP0.09
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide with MolForge

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Related Compounds

Alz-801
CID 25008296
2-(ethylsulfonylamino)-N-[1-[(4-fluoro-3-oxobutan-2-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 89301025
2-amino-N-methyl-4-methylsulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 60946809
3-Ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one
CID 83058923
2-amino-N-[2-(dimethylsulfamoyl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 106337201
2-amino-N-[2-(ethylsulfamoyl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 114175229
N-[2-[[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]amino]ethyl]cyclopropanecarboxamide
CID 154772576
3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid
CID 16036295
3-methyl-2-oxo-N-(1-sulfamoylbutyl)butanamide
CID 18722029
3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid
CID 59771561
3-[[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid
CID 59771636
3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid
CID 59771728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide?
The IUPAC name of (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide (CID 89301029) is (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide?
The canonical SMILES for (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide is CCS(=O)(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide?
The InChIKey is HXUKQXCBKARLFA-GUBZILKMSA-N. The full InChI is InChI=1S/C14H24F3N3O5S/c1-6-26(24,25)20-10(7(2)3)13(23)19-9(5)12(22)18-8(4)11(21)14(15,16)17/h7-10,20H,6H2,1-5H3,(H,18,22)(H,19,23)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide?
(2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide has a molecular weight of 403.42 g/mol, XLogP of 0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylsulfonylamino)-3-methyl-N-[(2S)-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]propan-2-yl]butanamide is sourced from PubChem (CID 89301029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).