2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid

C15H21NO4 — CID 82043618

IUPAC2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid
SMILESCCc1cccc(OC(C)(C)C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-5-11-7-6-8-12(9-11)20-15(3,4)14(19)16-10(2)13(17)18/h6-10H,5H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyQNNFBCHGRUQLTB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds6

About 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid

2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid (PubChem CID 82043618) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid
PubChem CID82043618
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid
SMILESCCc1cccc(OC(C)(C)C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-5-11-7-6-8-12(9-11)20-15(3,4)14(19)16-10(2)13(17)18/h6-10H,5H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyQNNFBCHGRUQLTB-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 82043617
2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 82043605
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
(2R)-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119244137
1-(3-ethylphenoxy)ethanol
CID 66709778
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
(2R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975786
(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61138039
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
4-(3-ethylphenoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 64706563
2-(ethylamino)-4-(3-ethylphenoxy)-2-methylpentanoic acid
CID 64707386

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid (CID 82043618) is 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid is CCc1cccc(OC(C)(C)C(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is QNNFBCHGRUQLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-11-7-6-8-12(9-11)20-15(3,4)14(19)16-10(2)13(17)18/h6-10H,5H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid?
2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-ethylphenoxy)-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 82043618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).