2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid

C26H43NO3 — CID 75955259

IUPAC2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyWNCPUJGFGSAQTQ-UHFFFAOYSA-N
MW417.63 g/mol
LogP6.75
Rot. Bonds18

About 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid

2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid (PubChem CID 75955259) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid
PubChem CID75955259
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyWNCPUJGFGSAQTQ-UHFFFAOYSA-N
XLogP6.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.75
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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Related Compounds

N-Arachidonoyl glycine
CID 5283389
N-oleoyl leucine
CID 52922067
N-arachidonoyl alanine
CID 40846579
N-oleoyl isoleucine
CID 52922065
(R)-3-((S)-(E)-Dec-3-enoylamino)-5-methyl-hexanoic acid
CID 9971867
(r)-n-(1-Methyl-2-hydroxyethyl)-2-(r)-methyl-arachidonamide
CID 10407148
(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
CID 135239967
(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
CID 135239984
N-Oleoyl alanine
CID 44423663
Stravidin
CID 30778
(2S,5Z,8Z,11Z,14Z)-N-[(2S)-1-hydroxypropan-2-yl]-2-methylicosa-5,8,11,14-tetraenamide
CID 44347216
(2R,5Z,8Z,11Z,14Z)-N-[(2S)-1-hydroxypropan-2-yl]-2-methylicosa-5,8,11,14-tetraenamide
CID 44347229

Frequently Asked Questions

What is the IUPAC name of 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid (CID 75955259) is 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid is CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid?
The InChIKey is WNCPUJGFGSAQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid?
2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid has a molecular weight of 417.63 g/mol, XLogP of 6.75, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 75955259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).