3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid

C13H17NO4 — CID 61007797

IUPAC3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)COc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-14(9-8-13(16)17)12(15)10-18-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
InChIKeyXHZQCGGORXOEHV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.39
Rot. Bonds7

About 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid

3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid (PubChem CID 61007797) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
PubChem CID61007797
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)COc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-14(9-8-13(16)17)12(15)10-18-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
InChIKeyXHZQCGGORXOEHV-UHFFFAOYSA-N
XLogP1.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[2-(3-methylphenoxy)acetyl]amino]propanoic acid
CID 54899163
3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 82325257
3-[2-hydroxyethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 82325255
N-(4-aminobutyl)-N-ethyl-2-phenoxyacetamide
CID 83969246
3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid
CID 119191723
3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
CID 82325601
N,N-dibutyl-2-phenoxyacetamide
CID 4074500
3-[ethyl-[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119191395
2-[carboxymethyl-(2-phenoxyacetyl)amino]acetic acid
CID 63651467
methyl 3-[ethyl-[2-(4-fluorophenoxy)acetyl]amino]propanoate
CID 61011300
3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
CID 61007298
3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid
CID 61006801

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid (CID 61007797) is 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)COc1ccccc1.
What is the InChIKey of 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid?
The InChIKey is XHZQCGGORXOEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-14(9-8-13(16)17)12(15)10-18-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17).
What are the key properties of 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid?
3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid is sourced from PubChem (CID 61007797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).