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

C27H40N2O2S — CID 58167614

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

3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyridin-2-ylamino)propanoic acid (PubChem CID 58167614) has the molecular formula C27H40N2O2S and a molecular weight of 456.70 g/mol. Its IUPAC name is 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyridin-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-(pyridin-2-ylamino)propanoic acid
• PubChem CID: 58167614
• Molecular Formula: C27H40N2O2S
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.28
• IUPAC Name: 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyridin-2-ylamino)propanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(=C/CSCC(Nc1ccccn1)C(=O)O)CC=C(C)C
• InChI: InChI=1S/C27H40N2O2S/c1-21(2)10-8-11-23(5)12-9-13-24(16-15-22(3)4)17-19-32-20-25(27(30)31)29-26-14-6-7-18-28-26/h6-7,10,12,14-15,17-18,25H,8-9,11,13,16,19-20H2,1-5H3,(H,28,29)(H,30,31)/b23-12+,24-17-
• InChIKey: VRFLANQFUWNOTG-CZYIYVETSA-N
• XLogP: 7.44
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.70
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(pyridin-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-(pyridin-2-ylamino)propanoic acid (CID 58167614) is 3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyridin-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-(pyridin-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-(pyridin-2-ylamino)propanoic acid is CC(C)=CCC/C(C)=C/CC/C(=C/CSCC(Nc1ccccn1)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-(pyridin-2-ylamino)propanoic acid?

The InChIKey is VRFLANQFUWNOTG-CZYIYVETSA-N. The full InChI is InChI=1S/C27H40N2O2S/c1-21(2)10-8-11-23(5)12-9-13-24(16-15-22(3)4)17-19-32-20-25(27(30)31)29-26-14-6-7-18-28-26/h6-7,10,12,14-15,17-18,25H,8-9,11,13,16,19-20H2,1-5H3,(H,28,29)(H,30,31)/b23-12+,24-17-.

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

3-[(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-(pyridin-2-ylamino)propanoic acid has a molecular weight of 456.70 g/mol, XLogP of 7.44, 15 rotatable bonds, 2 hydrogen bond donors, and 4 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-(pyridin-2-ylamino)propanoic acid is sourced from PubChem (CID 58167614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).