3-(2-acetamido-3-methoxyphenyl)propanoic acid

C12H15NO4 — CID 105498839

IUPAC3-(2-acetamido-3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CCC(=O)O)c1NC(C)=O
InChIInChI=1S/C12H15NO4/c1-8(14)13-12-9(6-7-11(15)16)4-3-5-10(12)17-2/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGDXWTZPVRBDQLN-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.67
Rot. Bonds5

About 3-(2-acetamido-3-methoxyphenyl)propanoic acid

3-(2-acetamido-3-methoxyphenyl)propanoic acid (PubChem CID 105498839) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(2-acetamido-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-acetamido-3-methoxyphenyl)propanoic acid
PubChem CID105498839
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(2-acetamido-3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CCC(=O)O)c1NC(C)=O
InChIInChI=1S/C12H15NO4/c1-8(14)13-12-9(6-7-11(15)16)4-3-5-10(12)17-2/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGDXWTZPVRBDQLN-UHFFFAOYSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid
CID 68521040
N-[2-(3-aminobutyl)-6-methoxyphenyl]acetamide
CID 105497913
3-(2-acetamido-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117417062
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
(2-acetamido-3-methoxyphenyl)methanesulfonyl chloride
CID 117445145
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 108867767
N-[2-methoxy-6-(piperidin-4-ylmethyl)phenyl]acetamide
CID 117410784
N-(2-acetyl-6-methoxyphenyl)acetamide
CID 117295660
2-[3-(2-methoxyphenyl)propanoylamino]acetic acid
CID 43091942
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
N-(2,6-diethylphenyl)-3-(2-methoxyphenyl)propanamide
CID 51143891

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(2-acetamido-3-methoxyphenyl)propanoic acid (CID 105498839) is 3-(2-acetamido-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-acetamido-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-acetamido-3-methoxyphenyl)propanoic acid is COc1cccc(CCC(=O)O)c1NC(C)=O.
What is the InChIKey of 3-(2-acetamido-3-methoxyphenyl)propanoic acid?
The InChIKey is GDXWTZPVRBDQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)13-12-9(6-7-11(15)16)4-3-5-10(12)17-2/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-acetamido-3-methoxyphenyl)propanoic acid?
3-(2-acetamido-3-methoxyphenyl)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 105498839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).