1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate

C30H55NO5 — CID 54426591

About 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate

1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate (PubChem CID 54426591) has the molecular formula C30H55NO5 and a molecular weight of 509.77 g/mol. Its IUPAC name is 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate.

Molecular Properties

• Compound Name: 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
• PubChem CID: 54426591
• Molecular Formula: C30H55NO5
• Molecular Weight: 509.77 g/mol
• Exact Mass: 509.41
• IUPAC Name: 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
• SMILES: CCCCCCCCCCCC(C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(C)=O
• InChI: InChI=1S/C30H55NO5/c1-6-8-10-12-13-14-15-16-17-19-25(35-30(34)27(21-23(3)4)31-24(5)32)22-28-26(29(33)36-28)20-18-11-9-7-2/h23,25-28H,6-22H2,1-5H3,(H,31,32)/t25?,26-,27+,28-/m1/s1
• InChIKey: WENJWPDXCKEUOZ-IEGHLNPYSA-N
• XLogP: 7.27
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.77
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate?

The IUPAC name of 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate (CID 54426591) is 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate.

What is the SMILES notation for 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate?

The canonical SMILES for 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate is CCCCCCCCCCCC(C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(C)=O.

What is the InChIKey of 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate?

The InChIKey is WENJWPDXCKEUOZ-IEGHLNPYSA-N. The full InChI is InChI=1S/C30H55NO5/c1-6-8-10-12-13-14-15-16-17-19-25(35-30(34)27(21-23(3)4)31-24(5)32)22-28-26(29(33)36-28)20-18-11-9-7-2/h23,25-28H,6-22H2,1-5H3,(H,31,32)/t25?,26-,27+,28-/m1/s1.

What are the key properties of 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate?

1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate has a molecular weight of 509.77 g/mol, XLogP of 7.27, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate is sourced from PubChem (CID 54426591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).