methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

C19H34N3O8P — CID 129226480

About methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 129226480) has the molecular formula C19H34N3O8P and a molecular weight of 463.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• PubChem CID: 129226480
• Molecular Formula: C19H34N3O8P
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.21
• IUPAC Name: methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCN2CCCC2)O1
• InChI: InChI=1S/C19H34N3O8P/c1-14(18(25)27-4)21-31(26)29-13-19(2,3)16(30-31)17(24)20-8-7-15(23)28-12-11-22-9-5-6-10-22/h14,16H,5-13H2,1-4H3,(H,20,24)(H,21,26)/t14-,16-,31?/m0/s1
• InChIKey: WDMLTLPNEPJIIG-GJVUYIBPSA-N
• XLogP: 0.83
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	0.83
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 methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 129226480) is methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is COC(=O)[C@H](C)NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCN2CCCC2)O1.

What is the InChIKey of methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The InChIKey is WDMLTLPNEPJIIG-GJVUYIBPSA-N. The full InChI is InChI=1S/C19H34N3O8P/c1-14(18(25)27-4)21-31(26)29-13-19(2,3)16(30-31)17(24)20-8-7-15(23)28-12-11-22-9-5-6-10-22/h14,16H,5-13H2,1-4H3,(H,20,24)(H,21,26)/t14-,16-,31?/m0/s1.

What are the key properties of methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate has a molecular weight of 463.47 g/mol, XLogP of 0.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is sourced from PubChem (CID 129226480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).