3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid

C13H15NO5 — CID 82033015

IUPAC3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C13H15NO5/c1-14(7-6-13(17)18)12(16)9-19-11-4-2-10(8-15)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,17,18)
InChIKeyHSWJXFDDKBSBOR-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.81
Rot. Bonds7

About 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid

3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid (PubChem CID 82033015) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid
PubChem CID82033015
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C13H15NO5/c1-14(7-6-13(17)18)12(16)9-19-11-4-2-10(8-15)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,17,18)
InChIKeyHSWJXFDDKBSBOR-UHFFFAOYSA-N
XLogP0.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-formylphenoxy)-N-methyl-N-[2-(methylamino)ethyl]acetamide
CID 141365248
3-[methyl-[2-(4-propanoylphenoxy)acetyl]amino]propanoic acid
CID 75405754
3-[[2-(4-methoxy-3-methylphenoxy)acetyl]-methylamino]propanoic acid
CID 119362855
3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-methylamino]propanoic acid
CID 60989186
N-cyclohexyl-2-(4-formylphenoxy)-N-methylacetamide
CID 23410696
N-[2-(4-formylphenoxy)ethyl]-N-methyl-2-phenylacetamide
CID 18998896
N-(2,6-dichlorophenyl)-2-[[2-(4-formylphenoxy)acetyl]-methylamino]acetamide
CID 78761861
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 8808957
N-(2-ethylphenyl)-2-[[2-(4-formylphenoxy)acetyl]-methylamino]acetamide
CID 78761830
7-(4-formylphenoxy)heptanoic acid
CID 169448959
2-[4-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
CID 43309389
ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid (CID 82033015) is 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)COc1ccc(C=O)cc1.
What is the InChIKey of 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid?
The InChIKey is HSWJXFDDKBSBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-14(7-6-13(17)18)12(16)9-19-11-4-2-10(8-15)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid?
3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 82033015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).