3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid

C20H23NO4 — CID 119252301

IUPAC3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(CCC(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H23NO4/c1-13-10-14(2)20(15(3)11-13)25-12-18(22)21-17-7-4-16(5-8-17)6-9-19(23)24/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyDATNYZKUCOZEBO-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.65
Rot. Bonds7

About 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid

3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid (PubChem CID 119252301) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid
PubChem CID119252301
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(CCC(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H23NO4/c1-13-10-14(2)20(15(3)11-13)25-12-18(22)21-17-7-4-16(5-8-17)6-9-19(23)24/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyDATNYZKUCOZEBO-UHFFFAOYSA-N
XLogP3.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528339
N-(4-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 877304
N-(4-tert-butylphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 7913902
N-[4-(dimethylamino)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978164
3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 43092392
3-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide
CID 54780793
2-(2-amino-4,6-dimethylphenoxy)-N-phenylacetamide
CID 62056347
N-[2-(4-aminophenyl)ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 119548920
N-(3-phenylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978152
N-(2,6-dimethylphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 675140
3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 75482470
2-(2,6-dimethoxy-4-methylphenoxy)-N-(4-ethylphenyl)acetamide
CID 7686490

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid (CID 119252301) is 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid is Cc1cc(C)c(OCC(=O)Nc2ccc(CCC(=O)O)cc2)c(C)c1.
What is the InChIKey of 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid?
The InChIKey is DATNYZKUCOZEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-10-14(2)20(15(3)11-13)25-12-18(22)21-17-7-4-16(5-8-17)6-9-19(23)24/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid?
3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 119252301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).