tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate

C26H40FNO6S — CID 161410788

IUPACtert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate
SMILESCC(C)C(=O)N(C)CC(C)(C)CS(=O)(=O)c1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H40FNO6S/c1-19(2)24(30)28(8)17-26(6,7)18-35(31,32)22-12-10-21(11-13-22)33-16-20(15-27)9-14-23(29)34-25(3,4)5/h10-13,15,19H,9,14,16-18H2,1-8H3/b20-15+
InChIKeyMYXCBRYNEJWTTQ-HMMYKYKNSA-N
MW513.67 g/mol
LogP4.95
Rot. Bonds12

About tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate

tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate (PubChem CID 161410788) has the molecular formula C26H40FNO6S and a molecular weight of 513.67 g/mol. Its IUPAC name is tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate
PubChem CID161410788
Molecular FormulaC26H40FNO6S
Molecular Weight513.67 g/mol
Exact Mass513.26
IUPAC Nametert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate
SMILESCC(C)C(=O)N(C)CC(C)(C)CS(=O)(=O)c1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H40FNO6S/c1-19(2)24(30)28(8)17-26(6,7)18-35(31,32)22-12-10-21(11-13-22)33-16-20(15-27)9-14-23(29)34-25(3,4)5/h10-13,15,19H,9,14,16-18H2,1-8H3/b20-15+
InChIKeyMYXCBRYNEJWTTQ-HMMYKYKNSA-N
XLogP4.95
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 157271912
tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 160803357
3-amino-2,2-dimethylpropan-1-ol;N-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonyl-2,2-dimethylpropyl]-N,2-dimethylpropanamide;N-[3-(4-bromophenyl)sulfanyl-2,2-dimethylpropyl]-N,2-dimethylpropanamide;N-[3-(4-bromophenyl)sulfanyl-2,2-dimethylpropyl]-2-methylpropanamide;N-[3-(4-bromophenyl)sulfonyl-2,2-dimethylpropyl]-N,2-dimethylpropanamide;tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate;N-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpropyl]-N,2-dimethylpropanamide;N-(3-ethoxy-2,2-dimethylpropyl)-2-methylpropanamide;N-(3-hydroxy-2,2-dimethylpropyl)-2-methylpropanamide;N-[3-(4-hydroxyphenyl)sulfonyl-2,2-dimethylpropyl]-N,2-dimethylpropanamide
CID 161410786
1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene
CID 159986554
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate
CID 159327454
4-[(2Z)-2-(fluoromethylidene)butoxy]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 122497218
tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate
CID 170106144
N-ethyl-4-[(2Z)-2-(fluoromethylidene)butoxy]-N-methylbenzamide;1-[(2Z)-2-(fluoromethylidene)butoxy]-4-(2-methylpropylsulfonyl)benzene;1-[(2E)-2-(fluoromethylidene)butoxy]-4-(2-methylpropylsulfonyl)benzene;1-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-3,3-dimethylbutan-1-one;1-[(2Z)-2-(fluoromethylidene)butoxy]-4-propylsulfonylbenzene
CID 158190410
5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
CID 159327453
tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate
CID 157431598

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate?
The IUPAC name of tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate (CID 161410788) is tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate.
What is the SMILES notation for tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate?
The canonical SMILES for tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate is CC(C)C(=O)N(C)CC(C)(C)CS(=O)(=O)c1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate?
The InChIKey is MYXCBRYNEJWTTQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H40FNO6S/c1-19(2)24(30)28(8)17-26(6,7)18-35(31,32)22-12-10-21(11-13-22)33-16-20(15-27)9-14-23(29)34-25(3,4)5/h10-13,15,19H,9,14,16-18H2,1-8H3/b20-15+.
What are the key properties of tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate?
tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate has a molecular weight of 513.67 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate is sourced from PubChem (CID 161410788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).