4-(didodecylamino)butanoic acid

C28H57NO2 — CID 101313875

IUPAC4-(didodecylamino)butanoic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C28H57NO2/c1-3-5-7-9-11-13-15-17-19-21-25-29(27-23-24-28(30)31)26-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,30,31)
InChIKeyVFVPZXWBHGJEIY-UHFFFAOYSA-N
MW439.77 g/mol
LogP8.99
Rot. Bonds26

About 4-(didodecylamino)butanoic acid

4-(didodecylamino)butanoic acid (PubChem CID 101313875) has the molecular formula C28H57NO2 and a molecular weight of 439.77 g/mol. Its IUPAC name is 4-(didodecylamino)butanoic acid.

Molecular Properties

Compound Name4-(didodecylamino)butanoic acid
PubChem CID101313875
Molecular FormulaC28H57NO2
Molecular Weight439.77 g/mol
Exact Mass439.44
IUPAC Name4-(didodecylamino)butanoic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C28H57NO2/c1-3-5-7-9-11-13-15-17-19-21-25-29(27-23-24-28(30)31)26-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,30,31)
InChIKeyVFVPZXWBHGJEIY-UHFFFAOYSA-N
XLogP8.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
CID 156699856
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
bis(N,N-dibutylbutan-1-amine);pentanedioic acid
CID 173189158
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762

Frequently Asked Questions

What is the IUPAC name of 4-(didodecylamino)butanoic acid?
The IUPAC name of 4-(didodecylamino)butanoic acid (CID 101313875) is 4-(didodecylamino)butanoic acid.
What is the SMILES notation for 4-(didodecylamino)butanoic acid?
The canonical SMILES for 4-(didodecylamino)butanoic acid is CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 4-(didodecylamino)butanoic acid?
The InChIKey is VFVPZXWBHGJEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO2/c1-3-5-7-9-11-13-15-17-19-21-25-29(27-23-24-28(30)31)26-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,30,31).
What are the key properties of 4-(didodecylamino)butanoic acid?
4-(didodecylamino)butanoic acid has a molecular weight of 439.77 g/mol, XLogP of 8.99, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(didodecylamino)butanoic acid is sourced from PubChem (CID 101313875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).