2-[di(undecyl)amino]propanoic acid

C25H51NO2 — CID 101313686

IUPAC2-[di(undecyl)amino]propanoic acid
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(C)C(=O)O
InChIInChI=1S/C25H51NO2/c1-4-6-8-10-12-14-16-18-20-22-26(24(3)25(27)28)23-21-19-17-15-13-11-9-7-5-2/h24H,4-23H2,1-3H3,(H,27,28)
InChIKeyKNBFVOBPHKXWKE-UHFFFAOYSA-N
MW397.69 g/mol
LogP7.82
Rot. Bonds22

About 2-[di(undecyl)amino]propanoic acid

2-[di(undecyl)amino]propanoic acid (PubChem CID 101313686) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 2-[di(undecyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[di(undecyl)amino]propanoic acid
PubChem CID101313686
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name2-[di(undecyl)amino]propanoic acid
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(C)C(=O)O
InChIInChI=1S/C25H51NO2/c1-4-6-8-10-12-14-16-18-20-22-26(24(3)25(27)28)23-21-19-17-15-13-11-9-7-5-2/h24H,4-23H2,1-3H3,(H,27,28)
InChIKeyKNBFVOBPHKXWKE-UHFFFAOYSA-N
XLogP7.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.82
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

(2S)-2-(didecylamino)propanoic acid
CID 54553800
sodium 2-[di(icosyl)amino]propanoate
CID 101313774
calcium bis(2-(didecylamino)propanoate)
CID 101313682
sodium 2-(didecylamino)propanoate
CID 101313681
sodium 2-[di(undecyl)amino]propanoate
CID 101313689
sodium 2-(dioctadecylamino)propanoate
CID 101313754
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
2-(dihexylamino)-3-hydroxypropanoic acid
CID 175360727
2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
4-[di(henicosyl)amino]pentanoic acid
CID 101314309

Frequently Asked Questions

What is the IUPAC name of 2-[di(undecyl)amino]propanoic acid?
The IUPAC name of 2-[di(undecyl)amino]propanoic acid (CID 101313686) is 2-[di(undecyl)amino]propanoic acid.
What is the SMILES notation for 2-[di(undecyl)amino]propanoic acid?
The canonical SMILES for 2-[di(undecyl)amino]propanoic acid is CCCCCCCCCCCN(CCCCCCCCCCC)C(C)C(=O)O.
What is the InChIKey of 2-[di(undecyl)amino]propanoic acid?
The InChIKey is KNBFVOBPHKXWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2/c1-4-6-8-10-12-14-16-18-20-22-26(24(3)25(27)28)23-21-19-17-15-13-11-9-7-5-2/h24H,4-23H2,1-3H3,(H,27,28).
What are the key properties of 2-[di(undecyl)amino]propanoic acid?
2-[di(undecyl)amino]propanoic acid has a molecular weight of 397.69 g/mol, XLogP of 7.82, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(undecyl)amino]propanoic acid is sourced from PubChem (CID 101313686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).