benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H30N3O8P — CID 123274202

IUPACbenzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H30N3O8P/c1-18-15-22(36-24(18)29-14-13-23(30)27-26(29)32)17-35-38(33,37-21-11-7-4-8-12-21)28-19(2)25(31)34-16-20-9-5-3-6-10-20/h3-14,18-19,22,24H,15-17H2,1-2H3,(H,28,33)(H,27,30,32)
InChIKeyMZOKALGNNJJGSM-UHFFFAOYSA-N
MW543.51 g/mol
LogP3.39
Rot. Bonds11

About benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123274202) has the molecular formula C26H30N3O8P and a molecular weight of 543.51 g/mol. Its IUPAC name is benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID123274202
Molecular FormulaC26H30N3O8P
Molecular Weight543.51 g/mol
Exact Mass543.18
IUPAC Namebenzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H30N3O8P/c1-18-15-22(36-24(18)29-14-13-23(30)27-26(29)32)17-35-38(33,37-21-11-7-4-8-12-21)28-19(2)25(31)34-16-20-9-5-3-6-10-20/h3-14,18-19,22,24H,15-17H2,1-2H3,(H,28,33)(H,27,30,32)
InChIKeyMZOKALGNNJJGSM-UHFFFAOYSA-N
XLogP3.39
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142319582
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90401125
2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123677216
2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 70914790
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 123797255
butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 138736012
propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90055706
benzyl (2R)-2-[[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]amino]propanoate
CID 46238910
benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91590992
benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-[(Z)-2-chloroethenyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 87710294
ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126647627
propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144807276

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123274202) is benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is MZOKALGNNJJGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N3O8P/c1-18-15-22(36-24(18)29-14-13-23(30)27-26(29)32)17-35-38(33,37-21-11-7-4-8-12-21)28-19(2)25(31)34-16-20-9-5-3-6-10-20/h3-14,18-19,22,24H,15-17H2,1-2H3,(H,28,33)(H,27,30,32).
What are the key properties of benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 543.51 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123274202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).