3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid

C11H21NO4 — CID 82323212

IUPAC3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(C)=O
InChIInChI=1S/C11H21NO4/c1-4-16-7-5-6-12(10(3)13)8-9(2)11(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyJUQHQGYXSXMMMS-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.98
Rot. Bonds8

About 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid

3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82323212) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
PubChem CID82323212
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(C)=O
InChIInChI=1S/C11H21NO4/c1-4-16-7-5-6-12(10(3)13)8-9(2)11(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyJUQHQGYXSXMMMS-UHFFFAOYSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-ethoxypropyl-(2-methoxyacetyl)amino]-2-methylpropanoic acid
CID 82325749
3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid
CID 82328136
3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82328233
3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[(2-amino-2-oxoethyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82326833
3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
CID 119208406
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[3-ethoxypropyl-(1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208314
3-[3-ethoxypropyl-(5-ethyl-1,3-oxazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208459
3-[3-ethoxypropyl-[2-(1,2-oxazol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 119208391

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid (CID 82323212) is 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(C)=O.
What is the InChIKey of 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is JUQHQGYXSXMMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-4-16-7-5-6-12(10(3)13)8-9(2)11(14)15/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 231.29 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82323212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).