(2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C28H45NO2S — CID 69435866

About (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 69435866) has the molecular formula C28H45NO2S and a molecular weight of 459.74 g/mol. Its IUPAC name is (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 69435866
• Molecular Formula: C28H45NO2S
• Molecular Weight: 459.74 g/mol
• Exact Mass: 459.32
• IUPAC Name: (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC12CC3CC(CC(C3)C1)C2)C(=O)O
• InChI: InChI=1S/C28H45NO2S/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-32-19-26(27(30)31)29-28-16-23-13-24(17-28)15-25(14-23)18-28/h7,9,11,23-26,29H,5-6,8,10,12-19H2,1-4H3,(H,30,31)/b21-9+,22-11+/t23?,24?,25?,26-,28?/m0/s1
• InChIKey: RJTGBLNPVJNVBD-AJDBYPDSSA-N
• XLogP: 7.15
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.74
LogP ≤ 5	7.15
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-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 69435866) is (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC12CC3CC(CC(C3)C1)C2)C(=O)O.

What is the InChIKey of (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is RJTGBLNPVJNVBD-AJDBYPDSSA-N. The full InChI is InChI=1S/C28H45NO2S/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-32-19-26(27(30)31)29-28-16-23-13-24(17-28)15-25(14-23)18-28/h7,9,11,23-26,29H,5-6,8,10,12-19H2,1-4H3,(H,30,31)/b21-9+,22-11+/t23?,24?,25?,26-,28?/m0/s1.

What are the key properties of (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

(2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 459.74 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 69435866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).