3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C28H31NO5 — CID 23017687

IUPAC3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)(O)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIInChI=1S/C28H31NO5/c1-28(2,33)18-25(22-9-5-3-6-10-22)29-27(32)24-17-20(13-14-21(24)15-16-26(30)31)19-34-23-11-7-4-8-12-23/h3-14,17,25,33H,15-16,18-19H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyXLEYZHTVSAIJHV-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.91
Rot. Bonds11

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

3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017687) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017687
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)(O)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIInChI=1S/C28H31NO5/c1-28(2,33)18-25(22-9-5-3-6-10-22)29-27(32)24-17-20(13-14-21(24)15-16-26(30)31)19-34-23-11-7-4-8-12-23/h3-14,17,25,33H,15-16,18-19H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyXLEYZHTVSAIJHV-UHFFFAOYSA-N
XLogP4.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 25243830
(2r)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50925432
(2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50994601
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3-[4-(3-Cyanophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
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3-[4-(3,5-Difluorophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017687) is 3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CC(C)(O)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is XLEYZHTVSAIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-28(2,33)18-25(22-9-5-3-6-10-22)29-27(32)24-17-20(13-14-21(24)15-16-26(30)31)19-34-23-11-7-4-8-12-23/h3-14,17,25,33H,15-16,18-19H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-hydroxy-3-methyl-1-phenylbutyl)carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).