3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid

C31H37NO4 — CID 23016737

IUPAC3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1
InChIInChI=1S/C31H37NO4/c1-20(2)14-28(26-16-21(3)15-22(4)17-26)32-31(35)27-18-24(10-11-25(27)12-13-30(33)34)19-36-29-9-7-6-8-23(29)5/h6-11,15-18,20,28H,12-14,19H2,1-5H3,(H,32,35)(H,33,34)
InChIKeyPUQCPIMXFYPCIE-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.73
Rot. Bonds11

About 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid

3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid (PubChem CID 23016737) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid
PubChem CID23016737
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1
InChIInChI=1S/C31H37NO4/c1-20(2)14-28(26-16-21(3)15-22(4)17-26)32-31(35)27-18-24(10-11-25(27)12-13-30(33)34)19-36-29-9-7-6-8-23(29)5/h6-11,15-18,20,28H,12-14,19H2,1-5H3,(H,32,35)(H,33,34)
InChIKeyPUQCPIMXFYPCIE-UHFFFAOYSA-N
XLogP6.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]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-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid (CID 23016737) is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid?
The InChIKey is PUQCPIMXFYPCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-20(2)14-28(26-16-21(3)15-22(4)17-26)32-31(35)27-18-24(10-11-25(27)12-13-30(33)34)19-36-29-9-7-6-8-23(29)5/h6-11,15-18,20,28H,12-14,19H2,1-5H3,(H,32,35)(H,33,34).
What are the key properties of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid?
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid has a molecular weight of 487.64 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 23016737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).