propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate

C28H33ClN3O7P — CID 130461997

About propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate

propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (PubChem CID 130461997) has the molecular formula C28H33ClN3O7P and a molecular weight of 590.01 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• PubChem CID: 130461997
• Molecular Formula: C28H33ClN3O7P
• Molecular Weight: 590.01 g/mol
• Exact Mass: 589.17
• IUPAC Name: propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H33ClN3O7P/c1-17(2)37-27(34)19(4)31-40(39-23-11-7-21(8-12-23)20-5-9-22(29)10-6-20)36-16-24-15-18(3)26(38-24)32-14-13-25(33)30-28(32)35/h5-14,17-19,24,26,31H,15-16H2,1-4H3,(H,30,33,35)/t18?,19-,24?,26?,40?/m0/s1
• InChIKey: UKNUSEORWXKUGT-MTSQBAKGSA-N
• XLogP: 5.03
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.01
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (CID 130461997) is propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc(-c2ccc(Cl)cc2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The InChIKey is UKNUSEORWXKUGT-MTSQBAKGSA-N. The full InChI is InChI=1S/C28H33ClN3O7P/c1-17(2)37-27(34)19(4)31-40(39-23-11-7-21(8-12-23)20-5-9-22(29)10-6-20)36-16-24-15-18(3)26(38-24)32-14-13-25(33)30-28(32)35/h5-14,17-19,24,26,31H,15-16H2,1-4H3,(H,30,33,35)/t18?,19-,24?,26?,40?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate has a molecular weight of 590.01 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 130461997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).