3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C28H30ClNO4 — CID 23017771

IUPAC3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C28H30ClNO4/c1-19(2)15-26(22-7-6-8-23(29)17-22)30-28(33)25-16-20(11-12-21(25)13-14-27(31)32)18-34-24-9-4-3-5-10-24/h3-12,16-17,19,26H,13-15,18H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyVPTKQCSHGRXJBG-UHFFFAOYSA-N
MW480.00 g/mol
LogP6.45
Rot. Bonds11

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

3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017771) has the molecular formula C28H30ClNO4 and a molecular weight of 480.00 g/mol. Its IUPAC name is 3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017771
Molecular FormulaC28H30ClNO4
Molecular Weight480.00 g/mol
Exact Mass479.19
IUPAC Name3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C28H30ClNO4/c1-19(2)15-26(22-7-6-8-23(29)17-22)30-28(33)25-16-20(11-12-21(25)13-14-27(31)32)18-34-24-9-4-3-5-10-24/h3-12,16-17,19,26H,13-15,18H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyVPTKQCSHGRXJBG-UHFFFAOYSA-N
XLogP6.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[1-(3-chlorophenyl)-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

Related Compounds

CJ-042794
CID 11524454
3-[4-(3,5-Dimethylphenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10028427
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-[4-[(2-Cyanophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016733
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-[4-[(4-Chlorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016744
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-fluorophenoxy)methyl]phenyl}propanoic acid
CID 23016850
3-[2-({[1-(3,4-Dimethoxyphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016858
3-[4-[(3,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016869

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017771) is 3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is VPTKQCSHGRXJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO4/c1-19(2)15-26(22-7-6-8-23(29)17-22)30-28(33)25-16-20(11-12-21(25)13-14-27(31)32)18-34-24-9-4-3-5-10-24/h3-12,16-17,19,26H,13-15,18H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(3-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 480.00 g/mol, XLogP of 6.45, 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-chlorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).