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

C12H25NO3 — CID 82328136

IUPAC3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid
SMILESCCCN(CCCOCC)CC(C)C(=O)O
InChIInChI=1S/C12H25NO3/c1-4-7-13(8-6-9-16-5-2)10-11(3)12(14)15/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyHFZNZRWXAMTZLY-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.85
Rot. Bonds10

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

3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid (PubChem CID 82328136) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid
PubChem CID82328136
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid
SMILESCCCN(CCCOCC)CC(C)C(=O)O
InChIInChI=1S/C12H25NO3/c1-4-7-13(8-6-9-16-5-2)10-11(3)12(14)15/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyHFZNZRWXAMTZLY-UHFFFAOYSA-N
XLogP1.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.85
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-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82328233
3-[(2-amino-2-oxoethyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82326833
3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82327569
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
2-[3-ethoxypropyl(propyl)amino]acetic acid
CID 65180824
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82328417
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[3-ethoxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328964
3-[3-ethoxypropyl-(2-methoxyacetyl)amino]-2-methylpropanoic acid
CID 82325749
6-ethoxy-2-methylhexanoic acid
CID 21074373
3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid
CID 82328152

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid (CID 82328136) is 3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid is CCCN(CCCOCC)CC(C)C(=O)O.
What is the InChIKey of 3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid?
The InChIKey is HFZNZRWXAMTZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-4-7-13(8-6-9-16-5-2)10-11(3)12(14)15/h11H,4-10H2,1-3H3,(H,14,15).
What are the key properties of 3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid has a molecular weight of 231.34 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).