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

IUPACtert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol
SMILESCC(C)(C)S(C)(C)O.CCOP(=O)(CCCC1CCC(N(/C=C(/C)C=O)C(=O)NC)O1)OCC.CO
InChIInChI=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-;;
InChIKeyFBSLMJAZJWGYML-NEKXZPCZSA-N
MW558.72 g/mol
LogP5.21
Rot. Bonds11

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 Nametert-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 CID178052142
Molecular FormulaC24H51N2O8PS
Molecular Weight558.72 g/mol
Exact Mass558.31
IUPAC Nametert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol
SMILESCC(C)(C)S(C)(C)O.CCOP(=O)(CCCC1CCC(N(/C=C(/C)C=O)C(=O)NC)O1)OCC.CO
InChIInChI=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-;;
InChIKeyFBSLMJAZJWGYML-NEKXZPCZSA-N
XLogP5.21
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 178052210
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900365
2,2-dimethylpropanal;[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-methoxyethanol
CID 178052209
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
CID 121487154
(2S,5S)-2,5-bis(diethoxyphosphorylmethyl)oxolane
CID 145422347
1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
CID 121487117
13-diethoxyphosphoryltridecanoic acid
CID 87637864
11-diethoxyphosphorylundecanoic acid
CID 45158998
9-[ethoxy(iodomethoxy)phosphoryl]-N-methylnonan-1-amine
CID 146259268
[5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane
CID 156804024
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate
CID 166172137
(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-2-(methoxymethyl)-N-methylprop-2-enamide
CID 142117800

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).