(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid

C26H47NO3 — CID 171116894

IUPAC(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C26H47NO3/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/h8-9,11-12,23-24H,4-7,10,13-22H2,1-3H3,(H,27,28)(H,29,30)/b9-8-,12-11-/t24-/m0/s1
InChIKeyXBIXDNGUKPQNJF-KGVJGNKBSA-N
MW421.67 g/mol
LogP7.20
Rot. Bonds20

About (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid (PubChem CID 171116894) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
PubChem CID171116894
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C26H47NO3/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/h8-9,11-12,23-24H,4-7,10,13-22H2,1-3H3,(H,27,28)(H,29,30)/b9-8-,12-11-/t24-/m0/s1
InChIKeyXBIXDNGUKPQNJF-KGVJGNKBSA-N
XLogP7.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 57.20
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 (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
CID 141395203
(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 14728425
(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 172875087
5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
CID 154049490
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
CID 123156271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid (CID 171116894) is (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid?
The InChIKey is XBIXDNGUKPQNJF-KGVJGNKBSA-N. The full InChI is InChI=1S/C26H47NO3/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/h8-9,11-12,23-24H,4-7,10,13-22H2,1-3H3,(H,27,28)(H,29,30)/b9-8-,12-11-/t24-/m0/s1.
What are the key properties of (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid has a molecular weight of 421.67 g/mol, XLogP of 7.20, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 171116894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).