[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate

C31H53NO5 — CID 45378906

About [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate (PubChem CID 45378906) has the molecular formula C31H53NO5 and a molecular weight of 519.77 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate
• PubChem CID: 45378906
• Molecular Formula: C31H53NO5
• Molecular Weight: 519.77 g/mol
• Exact Mass: 519.39
• IUPAC Name: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate
• SMILES: C#CC(=O)N[C@@H](CC(C)C)C(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]1OC(=O)[C@H]1CCCCCC
• InChI: InChI=1S/C31H53NO5/c1-6-9-11-13-14-15-16-17-18-20-25(23-28-26(30(34)37-28)21-19-12-10-7-2)36-31(35)27(22-24(4)5)32-29(33)8-3/h3,24-28H,6-7,9-23H2,1-2,4-5H3,(H,32,33)/t25-,26-,27-,28-/m0/s1
• InChIKey: RMIVYOIVYBTQRF-LJWNLINESA-N
• XLogP: 6.89
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.77
LogP ≤ 5	6.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate?

The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate (CID 45378906) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate.

What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate?

The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate is C#CC(=O)N[C@@H](CC(C)C)C(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]1OC(=O)[C@H]1CCCCCC.

What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate?

The InChIKey is RMIVYOIVYBTQRF-LJWNLINESA-N. The full InChI is InChI=1S/C31H53NO5/c1-6-9-11-13-14-15-16-17-18-20-25(23-28-26(30(34)37-28)21-19-12-10-7-2)36-31(35)27(22-24(4)5)32-29(33)8-3/h3,24-28H,6-7,9-23H2,1-2,4-5H3,(H,32,33)/t25-,26-,27-,28-/m0/s1.

What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate?

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate has a molecular weight of 519.77 g/mol, XLogP of 6.89, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate is sourced from PubChem (CID 45378906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).