propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H29N2O6P — CID 156824491

IUPACpropan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C(=O)C2CCN1CC2)Oc1ccccc1
InChIInChI=1S/C20H29N2O6P/c1-14(2)27-20(24)15(3)21-29(25,28-17-7-5-4-6-8-17)26-13-18-19(23)16-9-11-22(18)12-10-16/h4-8,14-16,18H,9-13H2,1-3H3,(H,21,25)/t15-,18-,29?/m0/s1
InChIKeyRWWNYXJCGKJYIG-YREULOSOSA-N
MW424.43 g/mol
LogP2.78
Rot. Bonds9

About propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156824491) has the molecular formula C20H29N2O6P and a molecular weight of 424.43 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID156824491
Molecular FormulaC20H29N2O6P
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Namepropan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C(=O)C2CCN1CC2)Oc1ccccc1
InChIInChI=1S/C20H29N2O6P/c1-14(2)27-20(24)15(3)21-29(25,28-17-7-5-4-6-8-17)26-13-18-19(23)16-9-11-22(18)12-10-16/h4-8,14-16,18H,9-13H2,1-3H3,(H,21,25)/t15-,18-,29?/m0/s1
InChIKeyRWWNYXJCGKJYIG-YREULOSOSA-N
XLogP2.78
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166693820
benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165145432
2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 175799255
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-[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165408988
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
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153353958
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380623
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 (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135158128

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156824491) is propan-2-yl (2S)-2-[[[(2S)-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)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C(=O)C2CCN1CC2)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is RWWNYXJCGKJYIG-YREULOSOSA-N. The full InChI is InChI=1S/C20H29N2O6P/c1-14(2)27-20(24)15(3)21-29(25,28-17-7-5-4-6-8-17)26-13-18-19(23)16-9-11-22(18)12-10-16/h4-8,14-16,18H,9-13H2,1-3H3,(H,21,25)/t15-,18-,29?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 424.43 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156824491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).