3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid

C17H25NO4 — CID 9157815

IUPAC3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid
SMILESCCc1ccc(OCC(=O)NCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C17H25NO4/c1-5-12-6-7-14(13(10-12)17(2,3)4)22-11-15(19)18-9-8-16(20)21/h6-7,10H,5,8-9,11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeySDAXRYKEYOQBPU-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.52
Rot. Bonds7

About 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid

3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid (PubChem CID 9157815) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid
PubChem CID9157815
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid
SMILESCCc1ccc(OCC(=O)NCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C17H25NO4/c1-5-12-6-7-14(13(10-12)17(2,3)4)22-11-15(19)18-9-8-16(20)21/h6-7,10H,5,8-9,11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeySDAXRYKEYOQBPU-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 77005489
2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
CID 17233420
6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid
CID 53263967
3-[[2-(2,4-difluorophenoxy)acetyl]amino]propanoic acid
CID 43170635
3-[[2-(2-tert-butylphenoxy)acetyl]amino]-N-propylpropanamide
CID 60551513
2-(2,4-ditert-butylphenoxy)-N-(3-hydroxypropyl)acetamide
CID 78821540
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2-phenoxyacetamide
CID 108541189
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
N-[2-(2-tert-butyl-4-ethylphenoxy)ethyl]-2-methylpropan-2-amine
CID 63476113

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid (CID 9157815) is 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid is CCc1ccc(OCC(=O)NCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is SDAXRYKEYOQBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-12-6-7-14(13(10-12)17(2,3)4)22-11-15(19)18-9-8-16(20)21/h6-7,10H,5,8-9,11H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid?
3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 9157815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).