3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid

C30H53N3O3 — CID 156963109

IUPAC3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C30H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(34)33-28(30(35)36)24-27-25-31-26-32-27/h9-10,25-26,28H,2-8,11-24H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b10-9+
InChIKeyYEGFCZNIPZGLTE-MDZDMXLPSA-N
MW503.77 g/mol
LogP7.90
Rot. Bonds25

About 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid (PubChem CID 156963109) has the molecular formula C30H53N3O3 and a molecular weight of 503.77 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
PubChem CID156963109
Molecular FormulaC30H53N3O3
Molecular Weight503.77 g/mol
Exact Mass503.41
IUPAC Name3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C30H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(34)33-28(30(35)36)24-27-25-31-26-32-27/h9-10,25-26,28H,2-8,11-24H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b10-9+
InChIKeyYEGFCZNIPZGLTE-MDZDMXLPSA-N
XLogP7.90
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 57.90
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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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 171776534
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116841
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12,15-trienoylamino)propanoic acid
CID 171776522
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 175700106
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 175723616
(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 70937582

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid (CID 156963109) is 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid?
The InChIKey is YEGFCZNIPZGLTE-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(34)33-28(30(35)36)24-27-25-31-26-32-27/h9-10,25-26,28H,2-8,11-24H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b10-9+.
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid has a molecular weight of 503.77 g/mol, XLogP of 7.90, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid is sourced from PubChem (CID 156963109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).