butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C23H31ClN3O8P — CID 138736012

About butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 138736012) has the molecular formula C23H31ClN3O8P and a molecular weight of 543.94 g/mol. Its IUPAC name is butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 138736012
• Molecular Formula: C23H31ClN3O8P
• Molecular Weight: 543.94 g/mol
• Exact Mass: 543.15
• IUPAC Name: butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1Cl
• InChI: InChI=1S/C23H31ClN3O8P/c1-4-5-12-32-22(29)16(3)26-36(31,35-19-9-7-6-8-18(19)24)33-14-17-13-15(2)21(34-17)27-11-10-20(28)25-23(27)30/h6-11,15-17,21H,4-5,12-14H2,1-3H3,(H,26,31)(H,25,28,30)/t15?,16-,17?,21?,36?/m0/s1
• InChIKey: WRDDELWXAPKUED-IBXMJTFNSA-N
• XLogP: 3.64
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.94
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 138736012) is butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1Cl.

What is the InChIKey of butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is WRDDELWXAPKUED-IBXMJTFNSA-N. The full InChI is InChI=1S/C23H31ClN3O8P/c1-4-5-12-32-22(29)16(3)26-36(31,35-19-9-7-6-8-18(19)24)33-14-17-13-15(2)21(34-17)27-11-10-20(28)25-23(27)30/h6-11,15-17,21H,4-5,12-14H2,1-3H3,(H,26,31)(H,25,28,30)/t15?,16-,17?,21?,36?/m0/s1.

What are the key properties of butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 543.94 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[(2-chlorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 138736012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).