2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid

C25H41NO3S — CID 87586752

About 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid

2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid (PubChem CID 87586752) has the molecular formula C25H41NO3S and a molecular weight of 435.67 g/mol. Its IUPAC name is 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 87586752
• Molecular Formula: C25H41NO3S
• Molecular Weight: 435.67 g/mol
• Exact Mass: 435.28
• IUPAC Name: 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(=O)C(/C=C(\C)CCC=C(C)C)N(C/C=C(\C)CCC=C(C)C)C(CS)C(=O)O
• InChI: InChI=1S/C25H41NO3S/c1-18(2)10-8-12-20(5)14-15-26(24(17-30)25(28)29)23(22(7)27)16-21(6)13-9-11-19(3)4/h10-11,14,16,23-24,30H,8-9,12-13,15,17H2,1-7H3,(H,28,29)/b20-14+,21-16+
• InChIKey: XVYVFZOHYFOKHF-QUFKBVBHSA-N
• XLogP: 6.01
• TPSA: 57.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.67
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid (CID 87586752) is 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid is CC(=O)C(/C=C(\C)CCC=C(C)C)N(C/C=C(\C)CCC=C(C)C)C(CS)C(=O)O.

What is the InChIKey of 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid?

The InChIKey is XVYVFZOHYFOKHF-QUFKBVBHSA-N. The full InChI is InChI=1S/C25H41NO3S/c1-18(2)10-8-12-20(5)14-15-26(24(17-30)25(28)29)23(22(7)27)16-21(6)13-9-11-19(3)4/h10-11,14,16,23-24,30H,8-9,12-13,15,17H2,1-7H3,(H,28,29)/b20-14+,21-16+.

What are the key properties of 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid?

2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid has a molecular weight of 435.67 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87586752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).