propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H35N2O7P — CID 175799490

IUPACpropan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC[C@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C(=O)[C@H]2CCN1[C@H](C)C2
InChIInChI=1S/C23H35N2O7P/c1-16(2)31-22(27)18(4)24-33(28,32-20-9-7-6-8-10-20)30-15-23(14-29-5)21(26)19-11-12-25(23)17(3)13-19/h6-10,16-19H,11-15H2,1-5H3,(H,24,28)/t17-,18+,19+,23+,33?/m1/s1
InChIKeyOTXRQJDXWBDSJG-NUAMSDQBSA-N
MW482.51 g/mol
LogP3.19
Rot. Bonds11

About propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 175799490) has the molecular formula C23H35N2O7P and a molecular weight of 482.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID175799490
Molecular FormulaC23H35N2O7P
Molecular Weight482.51 g/mol
Exact Mass482.22
IUPAC Namepropan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC[C@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C(=O)[C@H]2CCN1[C@H](C)C2
InChIInChI=1S/C23H35N2O7P/c1-16(2)31-22(27)18(4)24-33(28,32-20-9-7-6-8-10-20)30-15-23(14-29-5)21(26)19-11-12-25(23)17(3)13-19/h6-10,16-19H,11-15H2,1-5H3,(H,24,28)/t17-,18+,19+,23+,33?/m1/s1
InChIKeyOTXRQJDXWBDSJG-NUAMSDQBSA-N
XLogP3.19
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[[(2R,4R)-5,5-difluoro-2-(methoxymethyl)-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 175799340
propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156824491
tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate
CID 166693706
benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate
CID 175799052
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123174489
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380623
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 175799490) is propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC[C@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C(=O)[C@H]2CCN1[C@H](C)C2.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is OTXRQJDXWBDSJG-NUAMSDQBSA-N. The full InChI is InChI=1S/C23H35N2O7P/c1-16(2)31-22(27)18(4)24-33(28,32-20-9-7-6-8-10-20)30-15-23(14-29-5)21(26)19-11-12-25(23)17(3)13-19/h6-10,16-19H,11-15H2,1-5H3,(H,24,28)/t17-,18+,19+,23+,33?/m1/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 482.51 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 175799490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).