[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate

C19H35N2O8PS — CID 166897396

About [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate

[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 166897396) has the molecular formula C19H35N2O8PS and a molecular weight of 482.54 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
• PubChem CID: 166897396
• Molecular Formula: C19H35N2O8PS
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.19
• IUPAC Name: [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
• SMILES: CCOC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(C)=O)CN1C(=O)CCCSC
• InChI: InChI=1S/C19H35N2O8PS/c1-4-27-12-16-9-18(11-21(16)19(24)6-5-7-31-3)29-30(25,26)28-13-15-8-17(23)10-20(15)14(2)22/h15-18,23H,4-13H2,1-3H3,(H,25,26)/t15-,16-,17+,18+/m0/s1
• InChIKey: KSJKCUVAUOUAGX-WNRNVDISSA-N
• XLogP: 1.25
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate?

The IUPAC name of [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate (CID 166897396) is [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate?

The canonical SMILES for [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate is CCOC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](O)CN2C(C)=O)CN1C(=O)CCCSC.

What is the InChIKey of [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate?

The InChIKey is KSJKCUVAUOUAGX-WNRNVDISSA-N. The full InChI is InChI=1S/C19H35N2O8PS/c1-4-27-12-16-9-18(11-21(16)19(24)6-5-7-31-3)29-30(25,26)28-13-15-8-17(23)10-20(15)14(2)22/h15-18,23H,4-13H2,1-3H3,(H,25,26)/t15-,16-,17+,18+/m0/s1.

What are the key properties of [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate?

[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 482.54 g/mol, XLogP of 1.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl [(3R,5S)-5-(ethoxymethyl)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 166897396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).