3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

C33H30F3NO5S — CID 20742335

IUPAC3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(=O)/C(=C/C(=O)c2cccc(SC(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H30F3NO5S/c34-33(35,36)43-27-8-4-7-26(19-27)29(38)20-28(23-11-9-22(10-12-23)21-5-2-1-3-6-21)31(41)24-13-15-25(16-14-24)32(42)37-18-17-30(39)40/h4,7-16,19-21H,1-3,5-6,17-18H2,(H,37,42)(H,39,40)/b28-20+
InChIKeyOGJBGNSDCCWDRH-VFCFBJKWSA-N
MW609.67 g/mol
LogP7.70
Rot. Bonds11

About 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (PubChem CID 20742335) has the molecular formula C33H30F3NO5S and a molecular weight of 609.67 g/mol. Its IUPAC name is 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
PubChem CID20742335
Molecular FormulaC33H30F3NO5S
Molecular Weight609.67 g/mol
Exact Mass609.18
IUPAC Name3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(=O)/C(=C/C(=O)c2cccc(SC(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H30F3NO5S/c34-33(35,36)43-27-8-4-7-26(19-27)29(38)20-28(23-11-9-22(10-12-23)21-5-2-1-3-6-21)31(41)24-13-15-25(16-14-24)32(42)37-18-17-30(39)40/h4,7-16,19-21H,1-3,5-6,17-18H2,(H,37,42)(H,39,40)/b28-20+
InChIKeyOGJBGNSDCCWDRH-VFCFBJKWSA-N
XLogP7.70
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (CID 20742335) is 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C/C(=O)c2cccc(SC(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The InChIKey is OGJBGNSDCCWDRH-VFCFBJKWSA-N. The full InChI is InChI=1S/C33H30F3NO5S/c34-33(35,36)43-27-8-4-7-26(19-27)29(38)20-28(23-11-9-22(10-12-23)21-5-2-1-3-6-21)31(41)24-13-15-25(16-14-24)32(42)37-18-17-30(39)40/h4,7-16,19-21H,1-3,5-6,17-18H2,(H,37,42)(H,39,40)/b28-20+.
What are the key properties of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid has a molecular weight of 609.67 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).