tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H32BrF3N2O5S — CID 177219178

IUPACtert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILES[H]N=S(=O)(CCc1ccc(Br)cc1C(F)(F)F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32BrF3N2O5S/c1-20(2,3)32-18(29)17(28-19(30)33-21(4,5)6)10-12-34(27,31)11-9-14-7-8-15(23)13-16(14)22(24,25)26/h7-8,13,17,27H,9-12H2,1-6H3,(H,28,30)/t17-,34?/m0/s1
InChIKeyISBOIDOQSNRSCO-PJEDDKAUSA-N
MW573.47 g/mol
LogP5.68
Rot. Bonds8

About tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 177219178) has the molecular formula C22H32BrF3N2O5S and a molecular weight of 573.47 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID177219178
Molecular FormulaC22H32BrF3N2O5S
Molecular Weight573.47 g/mol
Exact Mass572.12
IUPAC Nametert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILES[H]N=S(=O)(CCc1ccc(Br)cc1C(F)(F)F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32BrF3N2O5S/c1-20(2,3)32-18(29)17(28-19(30)33-21(4,5)6)10-12-34(27,31)11-9-14-7-8-15(23)13-16(14)22(24,25)26/h7-8,13,17,27H,9-12H2,1-6H3,(H,28,30)/t17-,34?/m0/s1
InChIKeyISBOIDOQSNRSCO-PJEDDKAUSA-N
XLogP5.68
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate
CID 177219292
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
CID 170769786
[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
CID 156905176
methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 168879899
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate
CID 168879947
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 155113921
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate
CID 177219265
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]butyl]sulfonimidoyl]butanoate
CID 177219204
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]butyl]sulfonimidoyl]butanoate
CID 177219354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 177219178) is tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is [H]N=S(=O)(CCc1ccc(Br)cc1C(F)(F)F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ISBOIDOQSNRSCO-PJEDDKAUSA-N. The full InChI is InChI=1S/C22H32BrF3N2O5S/c1-20(2,3)32-18(29)17(28-19(30)33-21(4,5)6)10-12-34(27,31)11-9-14-7-8-15(23)13-16(14)22(24,25)26/h7-8,13,17,27H,9-12H2,1-6H3,(H,28,30)/t17-,34?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 573.47 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 177219178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).