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

C28H33NO4S — CID 23016811

IUPAC3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCCc1csc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C28H33NO4S/c1-4-20-16-26(34-18-20)25(14-19(2)3)29-28(32)24-15-21(10-11-22(24)12-13-27(30)31)17-33-23-8-6-5-7-9-23/h5-11,15-16,18-19,25H,4,12-14,17H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyVXYXONFDYSZNOG-UHFFFAOYSA-N
MW479.64 g/mol
LogP6.42
Rot. Bonds12

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

3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23016811) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is 3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23016811
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Name3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCCc1csc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C28H33NO4S/c1-4-20-16-26(34-18-20)25(14-19(2)3)29-28(32)24-15-21(10-11-22(24)12-13-27(30)31)17-33-23-8-6-5-7-9-23/h5-11,15-16,18-19,25H,4,12-14,17H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyVXYXONFDYSZNOG-UHFFFAOYSA-N
XLogP6.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
CID 23016747
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
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
N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide
CID 142213902
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
CID 23017784
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide
CID 23017603
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
CID 23017775

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23016811) is 3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CCc1csc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is VXYXONFDYSZNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-4-20-16-26(34-18-20)25(14-19(2)3)29-28(32)24-15-21(10-11-22(24)12-13-27(30)31)17-33-23-8-6-5-7-9-23/h5-11,15-16,18-19,25H,4,12-14,17H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 479.64 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23016811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).