(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C24H41NO3S — CID 146358950

About (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 146358950) has the molecular formula C24H41NO3S and a molecular weight of 423.66 g/mol. Its IUPAC name is (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 146358950
• Molecular Formula: C24H41NO3S
• Molecular Weight: 423.66 g/mol
• Exact Mass: 423.28
• IUPAC Name: (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: CCCCCC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C24H41NO3S/c1-6-7-8-15-23(26)25-22(24(27)28)18-29-17-16-21(5)14-10-13-20(4)12-9-11-19(2)3/h11,13,16,22H,6-10,12,14-15,17-18H2,1-5H3,(H,25,26)(H,27,28)/b20-13+,21-16+/t22-/m0/s1
• InChIKey: COMUHTNEIKQRPO-WQVLZYIFSA-N
• XLogP: 6.29
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.66
LogP ≤ 5	6.29
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 (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 146358950) is (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CCCCCC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.

What is the InChIKey of (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is COMUHTNEIKQRPO-WQVLZYIFSA-N. The full InChI is InChI=1S/C24H41NO3S/c1-6-7-8-15-23(26)25-22(24(27)28)18-29-17-16-21(5)14-10-13-20(4)12-9-11-19(2)3/h11,13,16,22H,6-10,12,14-15,17-18H2,1-5H3,(H,25,26)(H,27,28)/b20-13+,21-16+/t22-/m0/s1.

What are the key properties of (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 423.66 g/mol, XLogP of 6.29, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 146358950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).