4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid

C25H41NO5S — CID 130368696

About 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid

4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 130368696) has the molecular formula C25H41NO5S and a molecular weight of 467.67 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid
• PubChem CID: 130368696
• Molecular Formula: C25H41NO5S
• Molecular Weight: 467.67 g/mol
• Exact Mass: 467.27
• IUPAC Name: 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC[C@H](NC(=O)C(C)C(C)C(=O)O)C(=O)O
• InChI: InChI=1S/C25H41NO5S/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-15-32-16-14-22(25(30)31)26-23(27)20(5)21(6)24(28)29/h9,11,13,20-22H,7-8,10,12,14-16H2,1-6H3,(H,26,27)(H,28,29)(H,30,31)/b18-11+,19-13+/t20?,21?,22-/m0/s1
• InChIKey: KQGNBWGIWZUWQP-HOBVSXSYSA-N
• XLogP: 5.46
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.67
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
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 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid (CID 130368696) is 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC[C@H](NC(=O)C(C)C(C)C(=O)O)C(=O)O.

What is the InChIKey of 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid?

The InChIKey is KQGNBWGIWZUWQP-HOBVSXSYSA-N. The full InChI is InChI=1S/C25H41NO5S/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-15-32-16-14-22(25(30)31)26-23(27)20(5)21(6)24(28)29/h9,11,13,20-22H,7-8,10,12,14-16H2,1-6H3,(H,26,27)(H,28,29)(H,30,31)/b18-11+,19-13+/t20?,21?,22-/m0/s1.

What are the key properties of 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid?

4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 467.67 g/mol, XLogP of 5.46, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 130368696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).