[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

C19H25F3N2O5S — CID 34501041

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N[C@@H](C)C1CC1
InChIInChI=1S/C19H25F3N2O5S/c1-11(2)17(18(26)29-10-16(25)23-12(3)13-7-8-13)24-30(27,28)15-6-4-5-14(9-15)19(20,21)22/h4-6,9,11-13,17,24H,7-8,10H2,1-3H3,(H,23,25)/t12-,17-/m0/s1
InChIKeyXYUAQPUCXRWKPA-SJCJKPOMSA-N
MW450.48 g/mol
LogP2.47
Rot. Bonds9

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (PubChem CID 34501041) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
PubChem CID34501041
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N[C@@H](C)C1CC1
InChIInChI=1S/C19H25F3N2O5S/c1-11(2)17(18(26)29-10-16(25)23-12(3)13-7-8-13)24-30(27,28)15-6-4-5-14(9-15)19(20,21)22/h4-6,9,11-13,17,24H,7-8,10H2,1-3H3,(H,23,25)/t12-,17-/m0/s1
InChIKeyXYUAQPUCXRWKPA-SJCJKPOMSA-N
XLogP2.47
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate with MolForge

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Related Compounds

[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 4009574
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 18205594
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2645852
2-[(Cyclohexanecarbonyl)amino]-2-oxoethyl N-(4-methylbenzene-1-sulfonyl)-L-valinate
CID 16242555
methyl 1-[2-[(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoyl]oxyacetyl]piperidine-4-carboxylate
CID 16242666
[2-(cyclohexylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 16243064
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 25162703
[1-(Cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 25163802
(2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 2459897
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2999102
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16241850
Ethyl 2-((2-(1-((4-fluoro-2-methylphenyl)sulfonyl)piperidin-2-yl)ethyl)amino)-2-oxoacetate
CID 45497982

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (CID 34501041) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N[C@@H](C)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The InChIKey is XYUAQPUCXRWKPA-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-11(2)17(18(26)29-10-16(25)23-12(3)13-7-8-13)24-30(27,28)15-6-4-5-14(9-15)19(20,21)22/h4-6,9,11-13,17,24H,7-8,10H2,1-3H3,(H,23,25)/t12-,17-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate has a molecular weight of 450.48 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 34501041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).