2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid

C28H43NO3 — CID 175400234

IUPAC2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h12-23,25-26H,4-11,24H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyCLCRWFPALYJWPM-UHFFFAOYSA-N
MW441.66 g/mol
LogP7.08
Rot. Bonds18

About 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid

2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid (PubChem CID 175400234) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
PubChem CID175400234
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h12-23,25-26H,4-11,24H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyCLCRWFPALYJWPM-UHFFFAOYSA-N
XLogP7.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate
CID 139685385
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide
CID 10731388
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
N-methylhexadeca-2,4-dienamide
CID 123429480
N-methyltetradeca-2,4-dienamide
CID 123476396
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900

Frequently Asked Questions

What is the IUPAC name of 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid (CID 175400234) is 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid?
The InChIKey is CLCRWFPALYJWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h12-23,25-26H,4-11,24H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid?
2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid has a molecular weight of 441.66 g/mol, XLogP of 7.08, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 175400234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).