tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol

C24H51N2O8PS — CID 178052142

About tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol

tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol (PubChem CID 178052142) has the molecular formula C24H51N2O8PS and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol.

Molecular Properties

• Compound Name: tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol
• PubChem CID: 178052142
• Molecular Formula: C24H51N2O8PS
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol
• SMILES: CC(C)(C)S(C)(C)O.CCOP(=O)(CCCC1CCC(N(/C=C(/C)C=O)C(=O)NC)O1)OCC.CO
• InChI: InChI=1S/C17H31N2O6P.C6H16OS.CH4O/c1-5-23-26(22,24-6-2)11-7-8-15-9-10-16(25-15)19(17(21)18-4)12-14(3)13-20;1-6(2,3)8(4,5)7;1-2/h12-13,15-16H,5-11H2,1-4H3,(H,18,21);7H,1-5H3;2H,1H3/b14-12-
• InChIKey: FBSLMJAZJWGYML-NEKXZPCZSA-N
• XLogP: 5.21
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol?

The IUPAC name of tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol (CID 178052142) is tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol.

What is the SMILES notation for tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol?

The canonical SMILES for tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol is CC(C)(C)S(C)(C)O.CCOP(=O)(CCCC1CCC(N(/C=C(/C)C=O)C(=O)NC)O1)OCC.CO.

What is the InChIKey of tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol?

The InChIKey is FBSLMJAZJWGYML-NEKXZPCZSA-N. The full InChI is InChI=1S/C17H31N2O6P.C6H16OS.CH4O/c1-5-23-26(22,24-6-2)11-7-8-15-9-10-16(25-15)19(17(21)18-4)12-14(3)13-20;1-6(2,3)8(4,5)7;1-2/h12-13,15-16H,5-11H2,1-4H3,(H,18,21);7H,1-5H3;2H,1H3/b14-12-;;.

What are the key properties of tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol?

tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol has a molecular weight of 558.72 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol is sourced from PubChem (CID 178052142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).