3-[di(pentadecyl)amino]propanoic acid

C33H67NO2 — CID 101313726

IUPAC3-[di(pentadecyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C33H67NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34(32-29-33(35)36)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,36)
InChIKeyYDBKXDUIJGSZJK-UHFFFAOYSA-N
MW509.90 g/mol
LogP10.95
Rot. Bonds31

About 3-[di(pentadecyl)amino]propanoic acid

3-[di(pentadecyl)amino]propanoic acid (PubChem CID 101313726) has the molecular formula C33H67NO2 and a molecular weight of 509.90 g/mol. Its IUPAC name is 3-[di(pentadecyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[di(pentadecyl)amino]propanoic acid
PubChem CID101313726
Molecular FormulaC33H67NO2
Molecular Weight509.90 g/mol
Exact Mass509.52
IUPAC Name3-[di(pentadecyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C33H67NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34(32-29-33(35)36)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,36)
InChIKeyYDBKXDUIJGSZJK-UHFFFAOYSA-N
XLogP10.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.90
LogP ≤ 510.95
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-(dioctadecylamino)propanoic acid
CID 101313756
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
3-[ethyl(hexadecyl)amino]propanoic acid
CID 58963935
3-[dodecyl(ethyl)amino]propanoic acid
CID 62065544
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
4-(didodecylamino)butanoic acid
CID 101313875
3-[2-(dimethylamino)ethyl-heptylamino]propanoic acid
CID 82328793
4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
CID 156699856
3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid
CID 140535457
3-[(2-amino-2-oxoethyl)-hexylamino]propanoic acid
CID 82326746
3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid
CID 129218068

Frequently Asked Questions

What is the IUPAC name of 3-[di(pentadecyl)amino]propanoic acid?
The IUPAC name of 3-[di(pentadecyl)amino]propanoic acid (CID 101313726) is 3-[di(pentadecyl)amino]propanoic acid.
What is the SMILES notation for 3-[di(pentadecyl)amino]propanoic acid?
The canonical SMILES for 3-[di(pentadecyl)amino]propanoic acid is CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 3-[di(pentadecyl)amino]propanoic acid?
The InChIKey is YDBKXDUIJGSZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34(32-29-33(35)36)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,36).
What are the key properties of 3-[di(pentadecyl)amino]propanoic acid?
3-[di(pentadecyl)amino]propanoic acid has a molecular weight of 509.90 g/mol, XLogP of 10.95, 31 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(pentadecyl)amino]propanoic acid is sourced from PubChem (CID 101313726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).