3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid

C19H21NO6 — CID 3239444

IUPAC3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1OC
InChIInChI=1S/C19H21NO6/c1-24-16-9-8-13(10-17(16)25-2)15(11-19(22)23)20-18(21)12-26-14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNKHJAXSFYRFXTD-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.41
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid (PubChem CID 3239444) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
PubChem CID3239444
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1OC
InChIInChI=1S/C19H21NO6/c1-24-16-9-8-13(10-17(16)25-2)15(11-19(22)23)20-18(21)12-26-14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNKHJAXSFYRFXTD-UHFFFAOYSA-N
XLogP2.41
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid (CID 3239444) is 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
The InChIKey is NKHJAXSFYRFXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-24-16-9-8-13(10-17(16)25-2)15(11-19(22)23)20-18(21)12-26-14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid has a molecular weight of 359.38 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid is sourced from PubChem (CID 3239444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).