3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid

C26H44F3N3O2 — CID 177345554

IUPAC3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid
SMILESCCCCCC/C=C/CCCCCCCCCC(N(C)C(Cc1cnc[nH]1)C(=O)O)C(F)(F)F
InChIInChI=1S/C26H44F3N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26(27,28)29)32(2)23(25(33)34)19-22-20-30-21-31-22/h8-9,20-21,23-24H,3-7,10-19H2,1-2H3,(H,30,31)(H,33,34)/b9-8+
InChIKeyNZQDDBZDNVDWPO-CMDGGOBGSA-N
MW487.65 g/mol
LogP7.31
Rot. Bonds20

About 3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid (PubChem CID 177345554) has the molecular formula C26H44F3N3O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid
PubChem CID177345554
Molecular FormulaC26H44F3N3O2
Molecular Weight487.65 g/mol
Exact Mass487.34
IUPAC Name3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid
SMILESCCCCCC/C=C/CCCCCCCCCC(N(C)C(Cc1cnc[nH]1)C(=O)O)C(F)(F)F
InChIInChI=1S/C26H44F3N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26(27,28)29)32(2)23(25(33)34)19-22-20-30-21-31-22/h8-9,20-21,23-24H,3-7,10-19H2,1-2H3,(H,30,31)(H,33,34)/b9-8+
InChIKeyNZQDDBZDNVDWPO-CMDGGOBGSA-N
XLogP7.31
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 57.31
H-Bond Donors ≤ 52
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
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
(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)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid
CID 59101024
(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 67921336
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 90347165
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(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-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid (CID 177345554) is 3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid is CCCCCC/C=C/CCCCCCCCCC(N(C)C(Cc1cnc[nH]1)C(=O)O)C(F)(F)F.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid?
The InChIKey is NZQDDBZDNVDWPO-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H44F3N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26(27,28)29)32(2)23(25(33)34)19-22-20-30-21-31-22/h8-9,20-21,23-24H,3-7,10-19H2,1-2H3,(H,30,31)(H,33,34)/b9-8+.
What are the key properties of 3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid has a molecular weight of 487.65 g/mol, XLogP of 7.31, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid is sourced from PubChem (CID 177345554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).