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

C13H27NO3 — CID 82328233

IUPAC3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCCCN(CCCOCC)CC(C)C(=O)O
InChIInChI=1S/C13H27NO3/c1-4-6-8-14(9-7-10-17-5-2)11-12(3)13(15)16/h12H,4-11H2,1-3H3,(H,15,16)
InChIKeyBNPLDMMRDUVAQM-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.24
Rot. Bonds11

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

3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82328233) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
PubChem CID82328233
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCCCN(CCCOCC)CC(C)C(=O)O
InChIInChI=1S/C13H27NO3/c1-4-6-8-14(9-7-10-17-5-2)11-12(3)13(15)16/h12H,4-11H2,1-3H3,(H,15,16)
InChIKeyBNPLDMMRDUVAQM-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.24
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(propyl)amino]-2-methylpropanoic acid
CID 82328136
3-[(2-amino-2-oxoethyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82326833
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82327569
3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82328417
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
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-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
3-[3-(dimethylamino)propyl-(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82330438
3-[3-butoxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328949

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid (CID 82328233) is 3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid is CCCCN(CCCOCC)CC(C)C(=O)O.
What is the InChIKey of 3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is BNPLDMMRDUVAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-4-6-8-14(9-7-10-17-5-2)11-12(3)13(15)16/h12H,4-11H2,1-3H3,(H,15,16).
What are the key properties of 3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).