2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid

C13H23NO6 — CID 121320947

IUPAC2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid
SMILESCCOCCC(=O)NCC(=O)OC(CC)(CC)C(=O)O
InChIInChI=1S/C13H23NO6/c1-4-13(5-2,12(17)18)20-11(16)9-14-10(15)7-8-19-6-3/h4-9H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyFQOBFHRPTIYRBA-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.72
Rot. Bonds10

About 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid

2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid (PubChem CID 121320947) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid
PubChem CID121320947
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid
SMILESCCOCCC(=O)NCC(=O)OC(CC)(CC)C(=O)O
InChIInChI=1S/C13H23NO6/c1-4-13(5-2,12(17)18)20-11(16)9-14-10(15)7-8-19-6-3/h4-9H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyFQOBFHRPTIYRBA-UHFFFAOYSA-N
XLogP0.72
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-ethylpropanamide
CID 58030283
3-ethoxy-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65109921
tert-butyl N-[2-(3-ethoxypropanoylamino)ethyl]carbamate
CID 155275245
3-ethoxy-N-phenacylpropanamide
CID 64991407
2-(2-ethoxyethoxy)-2-ethyl-4-methylhexanoic acid
CID 114993210
tert-butyl 2-(3-methoxypropanoylamino)acetate
CID 173312753
2-[[2-(3-propoxypropanoylamino)acetyl]amino]acetic acid
CID 62686785
3-ethoxy-N-(2-hydroxypropyl)propanamide
CID 62589549
2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid
CID 141153642
N-(2-cyclopentyl-2-hydroxyethyl)-3-ethoxypropanamide
CID 111425977
N-(1-amino-2,3-dimethylbutan-2-yl)-3-ethoxypropanamide;hydrochloride
CID 119606115
N-(2,2-dimethoxyethyl)-3-ethoxypropanamide
CID 62966631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid?
The IUPAC name of 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid (CID 121320947) is 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid.
What is the SMILES notation for 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid?
The canonical SMILES for 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid is CCOCCC(=O)NCC(=O)OC(CC)(CC)C(=O)O.
What is the InChIKey of 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid?
The InChIKey is FQOBFHRPTIYRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-4-13(5-2,12(17)18)20-11(16)9-14-10(15)7-8-19-6-3/h4-9H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid?
2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 0.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxypropanoylamino)acetyl]oxy-2-ethylbutanoic acid is sourced from PubChem (CID 121320947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).