3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid

C11H23NO3 — CID 104648447

IUPAC3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid
SMILESCCN(CCCCOC)CC(C)C(=O)O
InChIInChI=1S/C11H23NO3/c1-4-12(7-5-6-8-15-3)9-10(2)11(13)14/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyWMGCKACDFSAEGH-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.46
Rot. Bonds9

About 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid

3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid (PubChem CID 104648447) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid
PubChem CID104648447
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid
SMILESCCN(CCCCOC)CC(C)C(=O)O
InChIInChI=1S/C11H23NO3/c1-4-12(7-5-6-8-15-3)9-10(2)11(13)14/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyWMGCKACDFSAEGH-UHFFFAOYSA-N
XLogP1.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.46
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-[carboxymethyl(3-methoxypropyl)amino]-2-methylpropanoic acid
CID 82327474
3-[bis(2-methoxyethyl)amino]-2-methylpropanoic acid
CID 61418249
3-[3-methoxypropyl(prop-2-ynyl)amino]-2-methylpropanoic acid
CID 82330702
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[2-methoxyethyl(2-oxopropyl)amino]-2-methylpropanoic acid
CID 82329181
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
CID 82328033
3-[5-methoxypentanoyl(methyl)amino]-2-methylpropanoic acid
CID 115731246
3-[(2-amino-2-oxoethyl)-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82326827
3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82328417
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid (CID 104648447) is 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid is CCN(CCCCOC)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid?
The InChIKey is WMGCKACDFSAEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-4-12(7-5-6-8-15-3)9-10(2)11(13)14/h10H,4-9H2,1-3H3,(H,13,14).
What are the key properties of 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid?
3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid has a molecular weight of 217.31 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 104648447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).