3-[3-(dodecylamino)propylsulfanyl]propanoic acid

C18H37NO2S — CID 142462167

IUPAC3-[3-(dodecylamino)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCNCCCSCCC(=O)O
InChIInChI=1S/C18H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-16-22-17-13-18(20)21/h19H,2-17H2,1H3,(H,20,21)
InChIKeyUPZZGPOXTGKFGX-UHFFFAOYSA-N
MW331.57 g/mol
LogP5.09
Rot. Bonds18

About 3-[3-(dodecylamino)propylsulfanyl]propanoic acid

3-[3-(dodecylamino)propylsulfanyl]propanoic acid (PubChem CID 142462167) has the molecular formula C18H37NO2S and a molecular weight of 331.57 g/mol. Its IUPAC name is 3-[3-(dodecylamino)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(dodecylamino)propylsulfanyl]propanoic acid
PubChem CID142462167
Molecular FormulaC18H37NO2S
Molecular Weight331.57 g/mol
Exact Mass331.25
IUPAC Name3-[3-(dodecylamino)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCNCCCSCCC(=O)O
InChIInChI=1S/C18H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-16-22-17-13-18(20)21/h19H,2-17H2,1H3,(H,20,21)
InChIKeyUPZZGPOXTGKFGX-UHFFFAOYSA-N
XLogP5.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 55.09
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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Related Compounds

3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
CID 131881076
CID 131881076
12-(pentylamino)dodecanoic acid
CID 57245176
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
13-(hexylamino)tridecanoic acid
CID 21488721
azane;3-(dodecylamino)propanoic acid
CID 174643455
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dodecylamino)propylsulfanyl]propanoic acid?
The IUPAC name of 3-[3-(dodecylamino)propylsulfanyl]propanoic acid (CID 142462167) is 3-[3-(dodecylamino)propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[3-(dodecylamino)propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[3-(dodecylamino)propylsulfanyl]propanoic acid is CCCCCCCCCCCCNCCCSCCC(=O)O.
What is the InChIKey of 3-[3-(dodecylamino)propylsulfanyl]propanoic acid?
The InChIKey is UPZZGPOXTGKFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-16-22-17-13-18(20)21/h19H,2-17H2,1H3,(H,20,21).
What are the key properties of 3-[3-(dodecylamino)propylsulfanyl]propanoic acid?
3-[3-(dodecylamino)propylsulfanyl]propanoic acid has a molecular weight of 331.57 g/mol, XLogP of 5.09, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dodecylamino)propylsulfanyl]propanoic acid is sourced from PubChem (CID 142462167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).