3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate

C22H23F3NO6S- — CID 154409880

IUPAC3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate
SMILESCC(C)(C)c1ccc(C(=O)NC(CC(=O)[O-])Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H24F3NO6S/c1-21(2,3)16-8-6-15(7-9-16)20(29)26-17(13-19(27)28)12-14-4-10-18(11-5-14)32-33(30,31)22(23,24)25/h4-11,17H,12-13H2,1-3H3,(H,26,29)(H,27,28)/p-1
InChIKeyQHIYYCRHENLHAF-UHFFFAOYSA-M
MW486.49 g/mol
LogP2.69
Rot. Bonds8

About 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate

3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate (PubChem CID 154409880) has the molecular formula C22H23F3NO6S- and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate.

Molecular Properties

Compound Name3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate
PubChem CID154409880
Molecular FormulaC22H23F3NO6S-
Molecular Weight486.49 g/mol
Exact Mass486.12
IUPAC Name3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate
SMILESCC(C)(C)c1ccc(C(=O)NC(CC(=O)[O-])Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H24F3NO6S/c1-21(2,3)16-8-6-15(7-9-16)20(29)26-17(13-19(27)28)12-14-4-10-18(11-5-14)32-33(30,31)22(23,24)25/h4-11,17H,12-13H2,1-3H3,(H,26,29)(H,27,28)/p-1
InChIKeyQHIYYCRHENLHAF-UHFFFAOYSA-M
XLogP2.69
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate
CID 160567338
methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate
CID 159065132
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 130358233
4-[(4-tert-butylphenoxy)methyl]-N-(1-hydroxybutan-2-yl)benzamide
CID 112771460
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
(3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009880
2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid
CID 138454256
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
4-tert-butyl-N-heptan-4-ylbenzamide
CID 138525805

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate?
The IUPAC name of 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate (CID 154409880) is 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate.
What is the SMILES notation for 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate?
The canonical SMILES for 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate is CC(C)(C)c1ccc(C(=O)NC(CC(=O)[O-])Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate?
The InChIKey is QHIYYCRHENLHAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24F3NO6S/c1-21(2,3)16-8-6-15(7-9-16)20(29)26-17(13-19(27)28)12-14-4-10-18(11-5-14)32-33(30,31)22(23,24)25/h4-11,17H,12-13H2,1-3H3,(H,26,29)(H,27,28)/p-1.
What are the key properties of 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate?
3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate has a molecular weight of 486.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate is sourced from PubChem (CID 154409880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).