3-[di(icosyl)amino]butanoic acid

C44H89NO2 — CID 101313989

IUPAC3-[di(icosyl)amino]butanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(C)CC(=O)O
InChIInChI=1S/C44H89NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(43(3)42-44(46)47)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h43H,4-42H2,1-3H3,(H,46,47)
InChIKeyYWEDQWBDFAMTIQ-UHFFFAOYSA-N
MW664.20 g/mol
LogP15.23
Rot. Bonds41

About 3-[di(icosyl)amino]butanoic acid

3-[di(icosyl)amino]butanoic acid (PubChem CID 101313989) has the molecular formula C44H89NO2 and a molecular weight of 664.20 g/mol. Its IUPAC name is 3-[di(icosyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[di(icosyl)amino]butanoic acid
PubChem CID101313989
Molecular FormulaC44H89NO2
Molecular Weight664.20 g/mol
Exact Mass663.69
IUPAC Name3-[di(icosyl)amino]butanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(C)CC(=O)O
InChIInChI=1S/C44H89NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(43(3)42-44(46)47)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h43H,4-42H2,1-3H3,(H,46,47)
InChIKeyYWEDQWBDFAMTIQ-UHFFFAOYSA-N
XLogP15.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.20
LogP ≤ 515.23
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

3-(dioctylamino)butanoic acid
CID 101313450
4-[di(docosyl)amino]pentanoic acid
CID 101314329
potassium 3-[di(tetradecyl)amino]butanoate
CID 101313901
sodium 3-(dioctylamino)butanoate
CID 101313453
potassium 3-(dioctadecylamino)butanoate
CID 101313961
potassium 3-[di(pentadecyl)amino]butanoate
CID 101313916
4-(dioctylamino)pentanoic acid
CID 101313470
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
4-[di(henicosyl)amino]pentanoic acid
CID 101314309
4-[di(nonyl)amino]pentanoic acid
CID 101314069
calcium bis(3-[di(tricosyl)amino]butanoate)
CID 101314038
3-[methyl(pentyl)amino]butanoic acid
CID 43537465

Frequently Asked Questions

What is the IUPAC name of 3-[di(icosyl)amino]butanoic acid?
The IUPAC name of 3-[di(icosyl)amino]butanoic acid (CID 101313989) is 3-[di(icosyl)amino]butanoic acid.
What is the SMILES notation for 3-[di(icosyl)amino]butanoic acid?
The canonical SMILES for 3-[di(icosyl)amino]butanoic acid is CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(C)CC(=O)O.
What is the InChIKey of 3-[di(icosyl)amino]butanoic acid?
The InChIKey is YWEDQWBDFAMTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(43(3)42-44(46)47)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h43H,4-42H2,1-3H3,(H,46,47).
What are the key properties of 3-[di(icosyl)amino]butanoic acid?
3-[di(icosyl)amino]butanoic acid has a molecular weight of 664.20 g/mol, XLogP of 15.23, 41 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(icosyl)amino]butanoic acid is sourced from PubChem (CID 101313989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).