4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid

C34H68N2O4 — CID 156699856

IUPAC4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
SMILESCCCCCCCCCCCCN(CCCC(=O)O)CCN(CCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C34H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-35(29-23-25-33(37)38)31-32-36(30-24-26-34(39)40)28-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyQEUONOQHKNJHBY-UHFFFAOYSA-N
MW568.93 g/mol
LogP9.16
Rot. Bonds33

About 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid

4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid (PubChem CID 156699856) has the molecular formula C34H68N2O4 and a molecular weight of 568.93 g/mol. Its IUPAC name is 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
PubChem CID156699856
Molecular FormulaC34H68N2O4
Molecular Weight568.93 g/mol
Exact Mass568.52
IUPAC Name4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
SMILESCCCCCCCCCCCCN(CCCC(=O)O)CCN(CCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C34H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-35(29-23-25-33(37)38)31-32-36(30-24-26-34(39)40)28-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyQEUONOQHKNJHBY-UHFFFAOYSA-N
XLogP9.16
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.93
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(didodecylamino)butanoic acid
CID 101313875
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
3-[2-(dimethylamino)ethyl-heptylamino]propanoic acid
CID 82328793
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid?
The IUPAC name of 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid (CID 156699856) is 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid.
What is the SMILES notation for 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid?
The canonical SMILES for 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid is CCCCCCCCCCCCN(CCCC(=O)O)CCN(CCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid?
The InChIKey is QEUONOQHKNJHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-35(29-23-25-33(37)38)31-32-36(30-24-26-34(39)40)28-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid?
4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid has a molecular weight of 568.93 g/mol, XLogP of 9.16, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid is sourced from PubChem (CID 156699856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).