3-[[(Z)-octadec-9-enyl]amino]propanoic acid

C21H41NO2 — CID 88776544

IUPAC3-[[(Z)-octadec-9-enyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNCCC(=O)O
InChIInChI=1S/C21H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(23)24/h9-10,22H,2-8,11-20H2,1H3,(H,23,24)/b10-9-
InChIKeyFYNBRABZDSOFFD-KTKRTIGZSA-N
MW339.56 g/mol
LogP6.09
Rot. Bonds19

About 3-[[(Z)-octadec-9-enyl]amino]propanoic acid

3-[[(Z)-octadec-9-enyl]amino]propanoic acid (PubChem CID 88776544) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is 3-[[(Z)-octadec-9-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-octadec-9-enyl]amino]propanoic acid
PubChem CID88776544
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Name3-[[(Z)-octadec-9-enyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNCCC(=O)O
InChIInChI=1S/C21H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(23)24/h9-10,22H,2-8,11-20H2,1H3,(H,23,24)/b10-9-
InChIKeyFYNBRABZDSOFFD-KTKRTIGZSA-N
XLogP6.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-octadec-9-enyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-octadec-9-enyl]amino]propanoic acid (CID 88776544) is 3-[[(Z)-octadec-9-enyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-octadec-9-enyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-octadec-9-enyl]amino]propanoic acid is CCCCCCCC/C=C\CCCCCCCCNCCC(=O)O.
What is the InChIKey of 3-[[(Z)-octadec-9-enyl]amino]propanoic acid?
The InChIKey is FYNBRABZDSOFFD-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(23)24/h9-10,22H,2-8,11-20H2,1H3,(H,23,24)/b10-9-.
What are the key properties of 3-[[(Z)-octadec-9-enyl]amino]propanoic acid?
3-[[(Z)-octadec-9-enyl]amino]propanoic acid has a molecular weight of 339.56 g/mol, XLogP of 6.09, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-octadec-9-enyl]amino]propanoic acid is sourced from PubChem (CID 88776544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).