3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid

C20H23NO5 — CID 120540927

IUPAC3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(OC)c1CC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C20H23NO5/c1-13(20(23)24)11-14-7-9-15(10-8-14)21-19(22)12-16-17(25-2)5-4-6-18(16)26-3/h4-10,13H,11-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyQCIWQEKREDNNJP-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.15
Rot. Bonds8

About 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid

3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 120540927) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID120540927
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(OC)c1CC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C20H23NO5/c1-13(20(23)24)11-14-7-9-15(10-8-14)21-19(22)12-16-17(25-2)5-4-6-18(16)26-3/h4-10,13H,11-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyQCIWQEKREDNNJP-UHFFFAOYSA-N
XLogP3.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid
CID 120541424
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
CID 129401449
3-(2-ethyl-3-methoxyphenyl)-2-methylpropanoic acid
CID 117318250
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid (CID 120540927) is 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid is COc1cccc(OC)c1CC(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is QCIWQEKREDNNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-13(20(23)24)11-14-7-9-15(10-8-14)21-19(22)12-16-17(25-2)5-4-6-18(16)26-3/h4-10,13H,11-12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid?
3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120540927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).