[2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate

C21H36N3O11PS — CID 134225063

About [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate

[2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate (PubChem CID 134225063) has the molecular formula C21H36N3O11PS and a molecular weight of 569.57 g/mol. Its IUPAC name is [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate
• PubChem CID: 134225063
• Molecular Formula: C21H36N3O11PS
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.18
• IUPAC Name: [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate
• SMILES: CC(=O)OCC(C)(C)NC(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCSC(C)=O)O1
• InChI: InChI=1S/C21H36N3O11PS/c1-14(25)31-12-21(5,6)24-19(29)32-13-34-36(30)33-11-20(3,4)17(35-36)18(28)23-8-7-16(27)22-9-10-37-15(2)26/h17H,7-13H2,1-6H3,(H,22,27)(H,23,28)(H,24,29)/t17-,36?/m0/s1
• InChIKey: AKNHOBCGBXZZLJ-ZSDANQQFSA-N
• XLogP: 1.48
• TPSA: 184.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate?

The IUPAC name of [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate (CID 134225063) is [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate.

What is the SMILES notation for [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate?

The canonical SMILES for [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate is CC(=O)OCC(C)(C)NC(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCSC(C)=O)O1.

What is the InChIKey of [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate?

The InChIKey is AKNHOBCGBXZZLJ-ZSDANQQFSA-N. The full InChI is InChI=1S/C21H36N3O11PS/c1-14(25)31-12-21(5,6)24-19(29)32-13-34-36(30)33-11-20(3,4)17(35-36)18(28)23-8-7-16(27)22-9-10-37-15(2)26/h17H,7-13H2,1-6H3,(H,22,27)(H,23,28)(H,24,29)/t17-,36?/m0/s1.

What are the key properties of [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate?

[2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate has a molecular weight of 569.57 g/mol, XLogP of 1.48, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate is sourced from PubChem (CID 134225063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).