methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C19H32N3O10P — CID 129226647

About methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 129226647) has the molecular formula C19H32N3O10P and a molecular weight of 493.45 g/mol. Its IUPAC name is methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• PubChem CID: 129226647
• Molecular Formula: C19H32N3O10P
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.18
• IUPAC Name: methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)CN2CCN(C(C)=O)CC2)OCC1(C)C
• InChI: InChI=1S/C19H32N3O10P/c1-14(23)22-9-7-21(8-10-22)11-16(25)29-13-31-33(27)30-12-19(2,3)17(32-33)18(26)20-6-5-15(24)28-4/h17H,5-13H2,1-4H3,(H,20,26)/t17-,33?/m0/s1
• InChIKey: PDMNINKPINEIPN-PELDHITCSA-N
• XLogP: -0.10
• TPSA: 150.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 129226647) is methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)CN2CCN(C(C)=O)CC2)OCC1(C)C.

What is the InChIKey of methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The InChIKey is PDMNINKPINEIPN-PELDHITCSA-N. The full InChI is InChI=1S/C19H32N3O10P/c1-14(23)22-9-7-21(8-10-22)11-16(25)29-13-31-33(27)30-12-19(2,3)17(32-33)18(26)20-6-5-15(24)28-4/h17H,5-13H2,1-4H3,(H,20,26)/t17-,33?/m0/s1.

What are the key properties of methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 493.45 g/mol, XLogP of -0.10, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(4R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129226647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).