3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid

C15H21NO5 — CID 84748312

IUPAC3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid
SMILESCCOc1cccc(C(C(=O)O)N(CC)CCC(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-3-16(9-8-13(17)18)14(15(19)20)11-6-5-7-12(10-11)21-4-2/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWYYBJMOSQCXWTE-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.01
Rot. Bonds9

About 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid

3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid (PubChem CID 84748312) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid
PubChem CID84748312
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid
SMILESCCOc1cccc(C(C(=O)O)N(CC)CCC(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-3-16(9-8-13(17)18)14(15(19)20)11-6-5-7-12(10-11)21-4-2/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWYYBJMOSQCXWTE-UHFFFAOYSA-N
XLogP2.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 82345083
3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid
CID 65062861
2-(dipropylamino)-2-(3-methoxyphenyl)acetic acid
CID 84746584
2-(3-ethoxyphenyl)-2-propoxyacetic acid
CID 83224813
(2R)-2-amino-2-(3-ethoxyphenyl)acetic acid
CID 7046833
2-amino-3-(3-ethoxyphenyl)-3-hydroxypropanoic acid
CID 66204925
3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid
CID 84747020
3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid
CID 84750093
(2R)-2-(3-ethoxyphenyl)-2-[methyl(2-morpholin-4-ylethyl)amino]acetic acid
CID 97207749
3-[1-(3-ethoxyphenyl)ethyl]-1,1-diethylurea
CID 60600590
2-[butyl(ethyl)amino]-2-(3-fluorophenyl)acetic acid
CID 84747268
2-(3-ethoxyphenoxy)-2-phenylacetic acid
CID 62338438

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid (CID 84748312) is 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid is CCOc1cccc(C(C(=O)O)N(CC)CCC(=O)O)c1.
What is the InChIKey of 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid?
The InChIKey is WYYBJMOSQCXWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-16(9-8-13(17)18)14(15(19)20)11-6-5-7-12(10-11)21-4-2/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid?
3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid is sourced from PubChem (CID 84748312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).