3-(dioctadecylamino)propanoic acid

C39H79NO2 — CID 101313756

IUPAC3-(dioctadecylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C39H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(38-35-39(41)42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,41,42)
InChIKeyBCYSQDCMFCZFSP-UHFFFAOYSA-N
MW594.07 g/mol
LogP13.29
Rot. Bonds37

About 3-(dioctadecylamino)propanoic acid

3-(dioctadecylamino)propanoic acid (PubChem CID 101313756) has the molecular formula C39H79NO2 and a molecular weight of 594.07 g/mol. Its IUPAC name is 3-(dioctadecylamino)propanoic acid.

Molecular Properties

Compound Name3-(dioctadecylamino)propanoic acid
PubChem CID101313756
Molecular FormulaC39H79NO2
Molecular Weight594.07 g/mol
Exact Mass593.61
IUPAC Name3-(dioctadecylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C39H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(38-35-39(41)42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,41,42)
InChIKeyBCYSQDCMFCZFSP-UHFFFAOYSA-N
XLogP13.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.07
LogP ≤ 513.29
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-[di(pentadecyl)amino]propanoic acid
CID 101313726
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-(dioctadecylamino)propanoic acid?
The IUPAC name of 3-(dioctadecylamino)propanoic acid (CID 101313756) is 3-(dioctadecylamino)propanoic acid.
What is the SMILES notation for 3-(dioctadecylamino)propanoic acid?
The canonical SMILES for 3-(dioctadecylamino)propanoic acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 3-(dioctadecylamino)propanoic acid?
The InChIKey is BCYSQDCMFCZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(38-35-39(41)42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,41,42).
What are the key properties of 3-(dioctadecylamino)propanoic acid?
3-(dioctadecylamino)propanoic acid has a molecular weight of 594.07 g/mol, XLogP of 13.29, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dioctadecylamino)propanoic acid is sourced from PubChem (CID 101313756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).