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

C29H33NO4 — CID 23017043

IUPAC3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C29H33NO4/c1-20(2)16-27(24-9-7-8-21(3)17-24)30-29(33)26-18-22(12-13-23(26)14-15-28(31)32)19-34-25-10-5-4-6-11-25/h4-13,17-18,20,27H,14-16,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyKOSVUBTZPMOYMW-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.11
Rot. Bonds11

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

3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017043) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017043
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C29H33NO4/c1-20(2)16-27(24-9-7-8-21(3)17-24)30-29(33)26-18-22(12-13-23(26)14-15-28(31)32)19-34-25-10-5-4-6-11-25/h4-13,17-18,20,27H,14-16,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyKOSVUBTZPMOYMW-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017043) is 3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is Cc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is KOSVUBTZPMOYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-20(2)16-27(24-9-7-8-21(3)17-24)30-29(33)26-18-22(12-13-23(26)14-15-28(31)32)19-34-25-10-5-4-6-11-25/h4-13,17-18,20,27H,14-16,19H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[3-methyl-1-(3-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-(3-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).