3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid

C13H17NO4 — CID 68521040

IUPAC3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid
SMILESCCC(=O)Nc1c(CCC(=O)O)cccc1OC
InChIInChI=1S/C13H17NO4/c1-3-11(15)14-13-9(7-8-12(16)17)5-4-6-10(13)18-2/h4-6H,3,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCZNRUXYZUHPXIL-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.06
Rot. Bonds6

About 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid

3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid (PubChem CID 68521040) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid
PubChem CID68521040
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid
SMILESCCC(=O)Nc1c(CCC(=O)O)cccc1OC
InChIInChI=1S/C13H17NO4/c1-3-11(15)14-13-9(7-8-12(16)17)5-4-6-10(13)18-2/h4-6H,3,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCZNRUXYZUHPXIL-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-acetamido-3-methoxyphenyl)propanoic acid
CID 105498839
3-(2-ethyl-3-methoxyphenyl)propanoic acid
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N-(2,6-diethylphenyl)-3-(2-methoxyphenyl)propanamide
CID 51143891
2-[3-(2-methoxyphenyl)propanoylamino]acetic acid
CID 43091942
3-(2-methoxyphenyl)-N-phenylpropanamide
CID 7732837
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 108867767
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 9151041
3-[[3-(2-methoxyphenyl)propanoylamino]methyl]pentanoic acid
CID 81066007
2-chloro-N-(2,6-dimethoxyphenyl)acetamide
CID 20570575
N-[2-(3-aminobutyl)-6-methoxyphenyl]acetamide
CID 105497913
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid (CID 68521040) is 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid is CCC(=O)Nc1c(CCC(=O)O)cccc1OC.
What is the InChIKey of 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid?
The InChIKey is CZNRUXYZUHPXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-11(15)14-13-9(7-8-12(16)17)5-4-6-10(13)18-2/h4-6H,3,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid?
3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-(propanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 68521040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).