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

C25H41NO3S — CID 125183357

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

(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (PubChem CID 125183357) has the molecular formula C25H41NO3S and a molecular weight of 435.67 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
• PubChem CID: 125183357
• Molecular Formula: C25H41NO3S
• Molecular Weight: 435.67 g/mol
• Exact Mass: 435.28
• IUPAC Name: (2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
• SMILES: CC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/b20-12-,21-14+,22-16+/t24-/m0/s1
• InChIKey: PKFBJSDMCRJYDC-CYMIXUBQSA-N
• XLogP: 6.45
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.67
LogP ≤ 5	6.45
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-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (CID 125183357) is (2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.

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

The canonical SMILES for (2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC/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-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?

The InChIKey is PKFBJSDMCRJYDC-CYMIXUBQSA-N. The full InChI is InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/b20-12-,21-14+,22-16+/t24-/m0/s1.

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

(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid has a molecular weight of 435.67 g/mol, XLogP of 6.45, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is sourced from PubChem (CID 125183357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).