3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid

C24H39NO4 — CID 91602744

IUPAC3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h7-8,10-11,13-14,16-17,21,23,26H,3-6,9,12,15,18-20H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyGTCXYWWBJBSQCG-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.08
Rot. Bonds17

About 3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid

3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid (PubChem CID 91602744) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is 3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid
PubChem CID91602744
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h7-8,10-11,13-14,16-17,21,23,26H,3-6,9,12,15,18-20H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyGTCXYWWBJBSQCG-UHFFFAOYSA-N
XLogP5.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid (CID 91602744) is 3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid is CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid?
The InChIKey is GTCXYWWBJBSQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h7-8,10-11,13-14,16-17,21,23,26H,3-6,9,12,15,18-20H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid?
3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid has a molecular weight of 405.58 g/mol, XLogP of 5.08, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid is sourced from PubChem (CID 91602744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).