3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid

C28H43NO2S — CID 76691908

About 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid

3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid (PubChem CID 76691908) has the molecular formula C28H43NO2S and a molecular weight of 457.72 g/mol. Its IUPAC name is 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid
• PubChem CID: 76691908
• Molecular Formula: C28H43NO2S
• Molecular Weight: 457.72 g/mol
• Exact Mass: 457.30
• IUPAC Name: 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid
• SMILES: CC(C)=CCCC(C)=CCCC(=CCSCC(NC1=C(C)C=CC1)C(=O)O)CC=C(C)C
• InChI: InChI=1S/C28H43NO2S/c1-21(2)10-7-11-23(5)12-8-14-25(17-16-22(3)4)18-19-32-20-27(28(30)31)29-26-15-9-13-24(26)6/h9-10,12-13,16,18,27,29H,7-8,11,14-15,17,19-20H2,1-6H3,(H,30,31)
• InChIKey: HJAYGTFRXWPZCG-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.72
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
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 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid?

The IUPAC name of 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid (CID 76691908) is 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid.

What is the SMILES notation for 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid?

The canonical SMILES for 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid is CC(C)=CCCC(C)=CCCC(=CCSCC(NC1=C(C)C=CC1)C(=O)O)CC=C(C)C.

What is the InChIKey of 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid?

The InChIKey is HJAYGTFRXWPZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO2S/c1-21(2)10-7-11-23(5)12-8-14-25(17-16-22(3)4)18-19-32-20-27(28(30)31)29-26-15-9-13-24(26)6/h9-10,12-13,16,18,27,29H,7-8,11,14-15,17,19-20H2,1-6H3,(H,30,31).

What are the key properties of 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid?

3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid has a molecular weight of 457.72 g/mol, XLogP of 7.75, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanyl-2-[(2-methylcyclopenta-1,3-dien-1-yl)amino]propanoic acid is sourced from PubChem (CID 76691908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).