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

C28H37F3N2O5S — CID 177219292

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate
SMILES[H]N=S(=O)(CCc1ccc(-c2ccccc2)cc1C(F)(F)F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37F3N2O5S/c1-26(2,3)37-24(34)23(33-25(35)38-27(4,5)6)15-17-39(32,36)16-14-20-12-13-21(18-22(20)28(29,30)31)19-10-8-7-9-11-19/h7-13,18,23,32H,14-17H2,1-6H3,(H,33,35)/t23-,39?/m0/s1
InChIKeyPZYVSJBLVRNCPW-IERUPTGBSA-N
MW570.67 g/mol
LogP6.59
Rot. Bonds9

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

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate (PubChem CID 177219292) has the molecular formula C28H37F3N2O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate
PubChem CID177219292
Molecular FormulaC28H37F3N2O5S
Molecular Weight570.67 g/mol
Exact Mass570.24
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate
SMILES[H]N=S(=O)(CCc1ccc(-c2ccccc2)cc1C(F)(F)F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37F3N2O5S/c1-26(2,3)37-24(34)23(33-25(35)38-27(4,5)6)15-17-39(32,36)16-14-20-12-13-21(18-22(20)28(29,30)31)19-10-8-7-9-11-19/h7-13,18,23,32H,14-17H2,1-6H3,(H,33,35)/t23-,39?/m0/s1
InChIKeyPZYVSJBLVRNCPW-IERUPTGBSA-N
XLogP6.59
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177219178
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
CID 170769786
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
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
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate
CID 170769809
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 155695245
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
4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 156691168
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate (CID 177219292) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate is [H]N=S(=O)(CCc1ccc(-c2ccccc2)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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate?
The InChIKey is PZYVSJBLVRNCPW-IERUPTGBSA-N. The full InChI is InChI=1S/C28H37F3N2O5S/c1-26(2,3)37-24(34)23(33-25(35)38-27(4,5)6)15-17-39(32,36)16-14-20-12-13-21(18-22(20)28(29,30)31)19-10-8-7-9-11-19/h7-13,18,23,32H,14-17H2,1-6H3,(H,33,35)/t23-,39?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate has a molecular weight of 570.67 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[4-phenyl-2-(trifluoromethyl)phenyl]ethylsulfonimidoyl]butanoate is sourced from PubChem (CID 177219292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).