3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid

C14H27NO4 — CID 140535457

IUPAC3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)CCC(=O)OCC
InChIInChI=1S/C14H27NO4/c1-3-5-6-7-10-15(11-8-13(16)17)12-9-14(18)19-4-2/h3-12H2,1-2H3,(H,16,17)
InChIKeyKZLKXOTTZWKSCT-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.30
Rot. Bonds12

About 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid

3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid (PubChem CID 140535457) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid
PubChem CID140535457
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)CCC(=O)OCC
InChIInChI=1S/C14H27NO4/c1-3-5-6-7-10-15(11-8-13(16)17)12-9-14(18)19-4-2/h3-12H2,1-2H3,(H,16,17)
InChIKeyKZLKXOTTZWKSCT-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
methyl 3-(dihexylamino)propanoate
CID 11032971
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
ethyl octanoate;octanoic acid
CID 18625122
3-[dodecyl(ethyl)amino]propanoic acid
CID 62065544
3-[ethyl(hexadecyl)amino]propanoic acid
CID 58963935
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid?
The IUPAC name of 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid (CID 140535457) is 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid?
The canonical SMILES for 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid is CCCCCCN(CCC(=O)O)CCC(=O)OCC.
What is the InChIKey of 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid?
The InChIKey is KZLKXOTTZWKSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-3-5-6-7-10-15(11-8-13(16)17)12-9-14(18)19-4-2/h3-12H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid?
3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid has a molecular weight of 273.37 g/mol, XLogP of 2.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid is sourced from PubChem (CID 140535457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).