(2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid

C24H39NO3S — CID 90715909

About (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 90715909) has the molecular formula C24H39NO3S and a molecular weight of 421.65 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 90715909
• Molecular Formula: C24H39NO3S
• Molecular Weight: 421.65 g/mol
• Exact Mass: 421.27
• IUPAC Name: (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: CC(=O)N[C@@H](CSCC=C(CC=C(C)C)CCC=C(C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C24H39NO3S/c1-18(2)9-7-10-20(5)11-8-12-22(14-13-19(3)4)15-16-29-17-23(24(27)28)25-21(6)26/h9,11,13,15,23H,7-8,10,12,14,16-17H2,1-6H3,(H,25,26)(H,27,28)/t23-/m0/s1
• InChIKey: VQFNFRQNLQVQIW-QHCPKHFHSA-N
• XLogP: 6.06
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.65
LogP ≤ 5	6.06
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-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 90715909) is (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSCC=C(CC=C(C)C)CCC=C(C)CCC=C(C)C)C(=O)O.

What is the InChIKey of (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is VQFNFRQNLQVQIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H39NO3S/c1-18(2)9-7-10-20(5)11-8-12-22(14-13-19(3)4)15-16-29-17-23(24(27)28)25-21(6)26/h9,11,13,15,23H,7-8,10,12,14,16-17H2,1-6H3,(H,25,26)(H,27,28)/t23-/m0/s1.

What are the key properties of (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid?

(2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 421.65 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 90715909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).