3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid

C17H25NO4 — CID 119191723

IUPAC3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C17H25NO4/c1-5-18(11-10-16(20)21)15(19)12-22-14-9-7-6-8-13(14)17(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,20,21)
InChIKeySIROENXPFMHVKK-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.69
Rot. Bonds7

About 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid

3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid (PubChem CID 119191723) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid
PubChem CID119191723
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C17H25NO4/c1-5-18(11-10-16(20)21)15(19)12-22-14-9-7-6-8-13(14)17(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,20,21)
InChIKeySIROENXPFMHVKK-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 61007797
3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
CID 61007298
2-(2-tert-butylphenoxy)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 137315328
N'-[2-(2-tert-butylphenoxy)acetyl]-3-ethoxypropanehydrazide
CID 17050964
2-(2-ethoxyphenoxy)-N,N-diethylacetamide
CID 60625239
6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid
CID 53263967
3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid
CID 120516814
N,N-diethyl-2-(2-fluorophenoxy)acetamide
CID 2178411
3-[ethyl-[2-(3-methylphenoxy)acetyl]amino]propanoic acid
CID 54899163
2-(2-tert-butylphenoxy)acetamide
CID 17051379
3-[ethyl-[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119191395
3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid
CID 119191521

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid (CID 119191723) is 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid?
The InChIKey is SIROENXPFMHVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-18(11-10-16(20)21)15(19)12-22-14-9-7-6-8-13(14)17(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,20,21).
What are the key properties of 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid?
3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119191723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).