propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C23H28N3O9PS — CID 166877647

About propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166877647) has the molecular formula C23H28N3O9PS and a molecular weight of 553.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166877647
• Molecular Formula: C23H28N3O9PS
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.13
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@]3(CCS3)[C@@]12O
• InChI: InChI=1S/C23H28N3O9PS/c1-13(2)32-19(28)14(3)25-36(31,34-15-7-5-4-6-8-15)35-18-17-23(18,30)22(10-12-37-22)20(33-17)26-11-9-16(27)24-21(26)29/h4-9,11,13-14,17-18,20,30H,10,12H2,1-3H3,(H,25,31)(H,24,27,29)/t14-,17+,18?,20+,22-,23-,36?/m0/s1
• InChIKey: RLNBEJNRNLOWSA-OEIUHRDNSA-N
• XLogP: 1.56
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 166877647) is propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@]3(CCS3)[C@@]12O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is RLNBEJNRNLOWSA-OEIUHRDNSA-N. The full InChI is InChI=1S/C23H28N3O9PS/c1-13(2)32-19(28)14(3)25-36(31,34-15-7-5-4-6-8-15)35-18-17-23(18,30)22(10-12-37-22)20(33-17)26-11-9-16(27)24-21(26)29/h4-9,11,13-14,17-18,20,30H,10,12H2,1-3H3,(H,25,31)(H,24,27,29)/t14-,17+,18?,20+,22-,23-,36?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 553.53 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166877647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).