3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid

C11H23NO3 — CID 104648419

IUPAC3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid
SMILESCOCCCCN(CCC(=O)O)C(C)C
InChIInChI=1S/C11H23NO3/c1-10(2)12(8-6-11(13)14)7-4-5-9-15-3/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyZSXQSGOBBWXPFL-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.60
Rot. Bonds9

About 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid

3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid (PubChem CID 104648419) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid
PubChem CID104648419
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid
SMILESCOCCCCN(CCC(=O)O)C(C)C
InChIInChI=1S/C11H23NO3/c1-10(2)12(8-6-11(13)14)7-4-5-9-15-3/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyZSXQSGOBBWXPFL-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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

2-[4-methoxybutyl(propan-2-yl)amino]ethanol
CID 115685977
3-methoxy-N-(2-methoxyethyl)-N-propan-2-ylpropan-1-amine
CID 177187385
3-[ethyl(4-methoxybutyl)amino]butanoic acid
CID 104648446
6-[2-methoxyethyl(propan-2-yl)amino]hexanehydrazide
CID 82965230
3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid
CID 65058433
3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid
CID 65097829
4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid
CID 62324292
3-[3-methylbutyl(propan-2-yl)amino]propanoic acid
CID 60840337
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
3-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835046
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
3-[[cyclopropyl(2-methoxyethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61452623

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid (CID 104648419) is 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid is COCCCCN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid?
The InChIKey is ZSXQSGOBBWXPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-10(2)12(8-6-11(13)14)7-4-5-9-15-3/h10H,4-9H2,1-3H3,(H,13,14).
What are the key properties of 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid?
3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid has a molecular weight of 217.31 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 104648419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).