2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid

C25H37NO3 — CID 16759339

IUPAC2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(C)C(=O)O
InChIInChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23(2)25(28)29/h4-5,7-8,10-11,13-14,16-17,19-20,23H,3,6,9,12,15,18,21-22H2,1-2H3,(H,26,27)(H,28,29)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyBHZOQBQXELCPJM-JDPCYWKWSA-N
MW399.58 g/mol
LogP6.05
Rot. Bonds16

About 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid (PubChem CID 16759339) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid
PubChem CID16759339
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(C)C(=O)O
InChIInChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23(2)25(28)29/h4-5,7-8,10-11,13-14,16-17,19-20,23H,3,6,9,12,15,18,21-22H2,1-2H3,(H,26,27)(H,28,29)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyBHZOQBQXELCPJM-JDPCYWKWSA-N
XLogP6.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid?
The IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid (CID 16759339) is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid?
The InChIKey is BHZOQBQXELCPJM-JDPCYWKWSA-N. The full InChI is InChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23(2)25(28)29/h4-5,7-8,10-11,13-14,16-17,19-20,23H,3,6,9,12,15,18,21-22H2,1-2H3,(H,26,27)(H,28,29)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid?
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid has a molecular weight of 399.58 g/mol, XLogP of 6.05, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoic acid is sourced from PubChem (CID 16759339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).