3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C29H33NO4 — CID 23017126

IUPAC3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1
InChIInChI=1S/C29H33NO4/c1-20(2)17-27(24-12-9-21(3)10-13-24)30-29(33)26-18-22(11-14-23(26)15-16-28(31)32)19-34-25-7-5-4-6-8-25/h4-14,18,20,27H,15-17,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyCDBREVYLTWFNCI-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.11
Rot. Bonds11

About 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017126) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017126
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1
InChIInChI=1S/C29H33NO4/c1-20(2)17-27(24-12-9-21(3)10-13-24)30-29(33)26-18-22(11-14-23(26)15-16-28(31)32)19-34-25-7-5-4-6-8-25/h4-14,18,20,27H,15-17,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyCDBREVYLTWFNCI-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

Analyze 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017126) is 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is Cc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is CDBREVYLTWFNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-20(2)17-27(24-12-9-21(3)10-13-24)30-29(33)26-18-22(11-14-23(26)15-16-28(31)32)19-34-25-7-5-4-6-8-25/h4-14,18,20,27H,15-17,19H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)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-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).