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

C29H33NO4 — CID 23017368

IUPAC3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
SMILESCc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)NC(CC(C)C)c2ccccc2)c1
InChIInChI=1S/C29H33NO4/c1-20(2)17-26(24-10-5-4-6-11-24)30-29(33)25-18-22(13-14-23(25)15-16-28(31)32)19-34-27-12-8-7-9-21(27)3/h4-14,18,20,26H,15-17,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyPSDMAEMSFCEEJX-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.11
Rot. Bonds11

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

3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid (PubChem CID 23017368) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
PubChem CID23017368
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
SMILESCc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)NC(CC(C)C)c2ccccc2)c1
InChIInChI=1S/C29H33NO4/c1-20(2)17-26(24-10-5-4-6-11-24)30-29(33)25-18-22(13-14-23(25)15-16-28(31)32)19-34-27-12-8-7-9-21(27)3/h4-14,18,20,26H,15-17,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyPSDMAEMSFCEEJX-UHFFFAOYSA-N
XLogP6.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
CID 23017784
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
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-[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
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide
CID 23017603
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
CID 23017775

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid (CID 23017368) is 3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid is Cc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)NC(CC(C)C)c2ccccc2)c1.
What is the InChIKey of 3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid?
The InChIKey is PSDMAEMSFCEEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-20(2)17-26(24-10-5-4-6-11-24)30-29(33)25-18-22(13-14-23(25)15-16-28(31)32)19-34-27-12-8-7-9-21(27)3/h4-14,18,20,26H,15-17,19H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of 3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid?
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid has a molecular weight of 459.59 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23017368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).