(2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid

C29H47NO3S — CID 87839002

About (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (PubChem CID 87839002) has the molecular formula C29H47NO3S and a molecular weight of 489.77 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
• PubChem CID: 87839002
• Molecular Formula: C29H47NO3S
• Molecular Weight: 489.77 g/mol
• Exact Mass: 489.33
• IUPAC Name: (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
• SMILES: CC(=O)N[C@@H](CSC/C=C(\CC=C(C)C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C29H47NO3S/c1-22(2)11-8-12-24(5)13-9-14-25(6)15-10-16-27(18-17-23(3)4)19-20-34-21-28(29(32)33)30-26(7)31/h11,13,15,17,19,28H,8-10,12,14,16,18,20-21H2,1-7H3,(H,30,31)(H,32,33)/b24-13+,25-15+,27-19-/t28-/m0/s1
• InChIKey: CRHVLNFWRLMCRQ-FTAXWCKQSA-N
• XLogP: 7.79
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.77
LogP ≤ 5	7.79
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-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (CID 87839002) is (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC/C=C(\CC=C(C)C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.

What is the InChIKey of (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?

The InChIKey is CRHVLNFWRLMCRQ-FTAXWCKQSA-N. The full InChI is InChI=1S/C29H47NO3S/c1-22(2)11-8-12-24(5)13-9-14-25(6)15-10-16-27(18-17-23(3)4)19-20-34-21-28(29(32)33)30-26(7)31/h11,13,15,17,19,28H,8-10,12,14,16,18,20-21H2,1-7H3,(H,30,31)(H,32,33)/b24-13+,25-15+,27-19-/t28-/m0/s1.

What are the key properties of (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?

(2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid has a molecular weight of 489.77 g/mol, XLogP of 7.79, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is sourced from PubChem (CID 87839002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).