3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid

C12H17NO4 — CID 62337887

IUPAC3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid
SMILESCCOc1cccc(OCC(NC)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-3-16-9-5-4-6-10(7-9)17-8-11(13-2)12(14)15/h4-7,11,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyCVIIVGJCAOIBPB-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.14
Rot. Bonds7

About 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid

3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid (PubChem CID 62337887) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid
PubChem CID62337887
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid
SMILESCCOc1cccc(OCC(NC)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-3-16-9-5-4-6-10(7-9)17-8-11(13-2)12(14)15/h4-7,11,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyCVIIVGJCAOIBPB-UHFFFAOYSA-N
XLogP1.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-ethoxyphenoxy)-2-(propan-2-ylamino)propanoate
CID 62335987
3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
CID 62273170
4-(3-ethoxyphenoxy)-2-(propylamino)butanoic acid
CID 63035319
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
CID 175118835
2-(3-ethoxyphenoxy)-3-methoxypropanoic acid
CID 103224091
2-(methylamino)-3-quinolin-7-yloxypropanoic acid
CID 107314757
methyl 2-(cyclopropylamino)-3-(3-ethoxyphenoxy)propanoate
CID 62336177
(2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid
CID 170897243
2-(3-ethoxyphenoxy)-2-phenylacetic acid
CID 62338438
4-(3-fluorophenoxy)-2-(methylamino)butanoic acid
CID 63040093
(2R)-2-amino-2-(3-ethoxyphenyl)acetic acid
CID 7046833
methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid (CID 62337887) is 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid is CCOc1cccc(OCC(NC)C(=O)O)c1.
What is the InChIKey of 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid?
The InChIKey is CVIIVGJCAOIBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-16-9-5-4-6-10(7-9)17-8-11(13-2)12(14)15/h4-7,11,13H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid?
3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid is sourced from PubChem (CID 62337887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).