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

C20H39NO4 — CID 23556543

IUPAC4-[3-carboxypropyl(dodecyl)amino]butanoic acid
SMILESCCCCCCCCCCCCN(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19(22)23)18-13-15-20(24)25/h2-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyWUZFRHFDEDWUPY-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.94
Rot. Bonds19

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

4-[3-carboxypropyl(dodecyl)amino]butanoic acid (PubChem CID 23556543) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is 4-[3-carboxypropyl(dodecyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-carboxypropyl(dodecyl)amino]butanoic acid
PubChem CID23556543
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name4-[3-carboxypropyl(dodecyl)amino]butanoic acid
SMILESCCCCCCCCCCCCN(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19(22)23)18-13-15-20(24)25/h2-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyWUZFRHFDEDWUPY-UHFFFAOYSA-N
XLogP4.94
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxypropyl(dodecyl)amino]butanoic acid?
The IUPAC name of 4-[3-carboxypropyl(dodecyl)amino]butanoic acid (CID 23556543) is 4-[3-carboxypropyl(dodecyl)amino]butanoic acid.
What is the SMILES notation for 4-[3-carboxypropyl(dodecyl)amino]butanoic acid?
The canonical SMILES for 4-[3-carboxypropyl(dodecyl)amino]butanoic acid is CCCCCCCCCCCCN(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of 4-[3-carboxypropyl(dodecyl)amino]butanoic acid?
The InChIKey is WUZFRHFDEDWUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19(22)23)18-13-15-20(24)25/h2-18H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-carboxypropyl(dodecyl)amino]butanoic acid?
4-[3-carboxypropyl(dodecyl)amino]butanoic acid has a molecular weight of 357.54 g/mol, XLogP of 4.94, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxypropyl(dodecyl)amino]butanoic acid is sourced from PubChem (CID 23556543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).