(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

C24H41N3O3 — CID 135239989

About (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid (PubChem CID 135239989) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
• PubChem CID: 135239989
• Molecular Formula: C24H41N3O3
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.31
• IUPAC Name: (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h9-10,19-20,22H,2-8,11-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/b10-9-/t22-/m1/s1
• InChIKey: QJFAABXOMYWNGP-MZMPXXGTSA-N
• XLogP: 5.56
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?

The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid (CID 135239989) is (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?

The InChIKey is QJFAABXOMYWNGP-MZMPXXGTSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h9-10,19-20,22H,2-8,11-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/b10-9-/t22-/m1/s1.

What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?

(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid has a molecular weight of 419.61 g/mol, XLogP of 5.56, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid is sourced from PubChem (CID 135239989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).