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

C32H39NO4 — CID 23017516

IUPAC3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cc(C)ccc3C)ccc2CCC(=O)O)c1
InChIInChI=1S/C32H39NO4/c1-20(2)13-29(27-15-22(4)14-23(5)16-27)33-32(36)28-18-25(9-10-26(28)11-12-31(34)35)19-37-30-17-21(3)7-8-24(30)6/h7-10,14-18,20,29H,11-13,19H2,1-6H3,(H,33,36)(H,34,35)
InChIKeyCZGCGANYIFZAMH-UHFFFAOYSA-N
MW501.67 g/mol
LogP7.03
Rot. Bonds11

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

3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23017516) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23017516
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Name3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cc(C)ccc3C)ccc2CCC(=O)O)c1
InChIInChI=1S/C32H39NO4/c1-20(2)13-29(27-15-22(4)14-23(5)16-27)33-32(36)28-18-25(9-10-26(28)11-12-31(34)35)19-37-30-17-21(3)7-8-24(30)6/h7-10,14-18,20,29H,11-13,19H2,1-6H3,(H,33,36)(H,34,35)
InChIKeyCZGCGANYIFZAMH-UHFFFAOYSA-N
XLogP7.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
CID 23017784
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087
3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 69061365
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016811
3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
CID 23016747
3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid
CID 69345522
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
CID 11756889

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23017516) is 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cc(C)ccc3C)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is CZGCGANYIFZAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-20(2)13-29(27-15-22(4)14-23(5)16-27)33-32(36)28-18-25(9-10-26(28)11-12-31(34)35)19-37-30-17-21(3)7-8-24(30)6/h7-10,14-18,20,29H,11-13,19H2,1-6H3,(H,33,36)(H,34,35).
What are the key properties of 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 501.67 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23017516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).