3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid

C29H33NO3 — CID 23017784

IUPAC3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(CCc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIInChI=1S/C29H33NO3/c1-21(2)19-27(25-11-7-4-8-12-25)30-29(33)26-20-23(14-13-22-9-5-3-6-10-22)15-16-24(26)17-18-28(31)32/h3-12,15-16,20-21,27H,13-14,17-19H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyUCTYTSZFMIQHCE-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.01
Rot. Bonds11

About 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid

3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid (PubChem CID 23017784) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
PubChem CID23017784
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(CCc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIInChI=1S/C29H33NO3/c1-21(2)19-27(25-11-7-4-8-12-25)30-29(33)26-20-23(14-13-22-9-5-3-6-10-22)15-16-24(26)17-18-28(31)32/h3-12,15-16,20-21,27H,13-14,17-19H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyUCTYTSZFMIQHCE-UHFFFAOYSA-N
XLogP6.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
CID 23016747
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016811
3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 69061365
2,4,5-trimethyl-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 100710084
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide
CID 142213868
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid (CID 23017784) is 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(CCc2ccccc2)ccc1CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid?
The InChIKey is UCTYTSZFMIQHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-21(2)19-27(25-11-7-4-8-12-25)30-29(33)26-20-23(14-13-22-9-5-3-6-10-22)15-16-24(26)17-18-28(31)32/h3-12,15-16,20-21,27H,13-14,17-19H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid?
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid has a molecular weight of 443.59 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).