3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid

C26H39N3O2S — CID 58167751

About 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid

3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid (PubChem CID 58167751) has the molecular formula C26H39N3O2S and a molecular weight of 457.68 g/mol. Its IUPAC name is 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid
• PubChem CID: 58167751
• Molecular Formula: C26H39N3O2S
• Molecular Weight: 457.68 g/mol
• Exact Mass: 457.28
• IUPAC Name: 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(=C/CSCC(Nc1ncccn1)C(=O)O)CC=C(C)C
• InChI: InChI=1S/C26H39N3O2S/c1-20(2)9-6-10-22(5)11-7-12-23(14-13-21(3)4)15-18-32-19-24(25(30)31)29-26-27-16-8-17-28-26/h8-9,11,13,15-17,24H,6-7,10,12,14,18-19H2,1-5H3,(H,30,31)(H,27,28,29)/b22-11+,23-15-
• InChIKey: KTTQRSSXPFHHFA-NWUUFPIJSA-N
• XLogP: 6.83
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.68
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid?

The IUPAC name of 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid (CID 58167751) is 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid.

What is the SMILES notation for 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid?

The canonical SMILES for 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid is CC(C)=CCC/C(C)=C/CC/C(=C/CSCC(Nc1ncccn1)C(=O)O)CC=C(C)C.

What is the InChIKey of 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid?

The InChIKey is KTTQRSSXPFHHFA-NWUUFPIJSA-N. The full InChI is InChI=1S/C26H39N3O2S/c1-20(2)9-6-10-22(5)11-7-12-23(14-13-21(3)4)15-18-32-19-24(25(30)31)29-26-27-16-8-17-28-26/h8-9,11,13,15-17,24H,6-7,10,12,14,18-19H2,1-5H3,(H,30,31)(H,27,28,29)/b22-11+,23-15-.

What are the key properties of 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid?

3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid has a molecular weight of 457.68 g/mol, XLogP of 6.83, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyrimidin-2-ylamino)propanoic acid is sourced from PubChem (CID 58167751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).