3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid

C24H43NO3 — CID 156963047

IUPAC3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C24H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h9-10,12-13,21,23H,4-8,11,14-20H2,1-3H3,(H,25,26)(H,27,28)/b10-9+,13-12+
InChIKeyNLHYAAGTDKOGDG-OKLKQMLOSA-N
MW393.61 g/mol
LogP6.42
Rot. Bonds18

About 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid

3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid (PubChem CID 156963047) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
PubChem CID156963047
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C24H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h9-10,12-13,21,23H,4-8,11,14-20H2,1-3H3,(H,25,26)(H,27,28)/b10-9+,13-12+
InChIKeyNLHYAAGTDKOGDG-OKLKQMLOSA-N
XLogP6.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.42
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'}

Analyze 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
CID 171117103
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
2-(octadec-9-enoylamino)butanoic acid
CID 85040613

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid (CID 156963047) is 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid is CCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid?
The InChIKey is NLHYAAGTDKOGDG-OKLKQMLOSA-N. The full InChI is InChI=1S/C24H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h9-10,12-13,21,23H,4-8,11,14-20H2,1-3H3,(H,25,26)(H,27,28)/b10-9+,13-12+.
What are the key properties of 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid?
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid has a molecular weight of 393.61 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid is sourced from PubChem (CID 156963047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).