3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C28H29F2NO4 — CID 23017223

IUPAC3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C28H29F2NO4/c1-18(2)12-26(21-14-22(29)16-23(30)15-21)31-28(34)25-13-19(8-9-20(25)10-11-27(32)33)17-35-24-6-4-3-5-7-24/h3-9,13-16,18,26H,10-12,17H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyREBKSXOXFFOVNC-UHFFFAOYSA-N
MW481.54 g/mol
LogP6.08
Rot. Bonds11

About 3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017223) has the molecular formula C28H29F2NO4 and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017223
Molecular FormulaC28H29F2NO4
Molecular Weight481.54 g/mol
Exact Mass481.21
IUPAC Name3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C28H29F2NO4/c1-18(2)12-26(21-14-22(29)16-23(30)15-21)31-28(34)25-13-19(8-9-20(25)10-11-27(32)33)17-35-24-6-4-3-5-7-24/h3-9,13-16,18,26H,10-12,17H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyREBKSXOXFFOVNC-UHFFFAOYSA-N
XLogP6.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]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-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017223) is 3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is REBKSXOXFFOVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO4/c1-18(2)12-26(21-14-22(29)16-23(30)15-21)31-28(34)25-13-19(8-9-20(25)10-11-27(32)33)17-35-24-6-4-3-5-7-24/h3-9,13-16,18,26H,10-12,17H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(3,5-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 481.54 g/mol, XLogP of 6.08, 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-difluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).