2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid

C27H27NO4 — CID 143314249

IUPAC2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid
SMILESCC(C)(CC(=O)c1ccc(-c2ccc(NC(=O)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H27NO4/c1-27(2,26(31)32)18-24(29)22-11-9-20(10-12-22)21-13-15-23(16-14-21)28-25(30)17-8-19-6-4-3-5-7-19/h3-7,9-16H,8,17-18H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyUDYUJYWEXATRSG-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.61
Rot. Bonds9

About 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid

2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid (PubChem CID 143314249) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid
PubChem CID143314249
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid
SMILESCC(C)(CC(=O)c1ccc(-c2ccc(NC(=O)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H27NO4/c1-27(2,26(31)32)18-24(29)22-11-9-20(10-12-22)21-13-15-23(16-14-21)28-25(30)17-8-19-6-4-3-5-7-19/h3-7,9-16H,8,17-18H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyUDYUJYWEXATRSG-UHFFFAOYSA-N
XLogP5.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10492186
N-(4-methylphenyl)-3-phenylpropanamide
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4-(4-acetamidophenyl)-2,2-dimethyl-4-oxobutanoic acid
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4-(3-phenylpropanoylamino)benzamide
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N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
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CID 172856727
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
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N-[4-[(2-anilinoacetyl)amino]phenyl]-3-phenylpropanamide
CID 54810342
N-[4-[[2-(methylamino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54820849
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylpropanamide
CID 110314943

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid (CID 143314249) is 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid is CC(C)(CC(=O)c1ccc(-c2ccc(NC(=O)CCc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid?
The InChIKey is UDYUJYWEXATRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-27(2,26(31)32)18-24(29)22-11-9-20(10-12-22)21-13-15-23(16-14-21)28-25(30)17-8-19-6-4-3-5-7-19/h3-7,9-16H,8,17-18H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid?
2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid has a molecular weight of 429.52 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 143314249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).