2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate

C21H34NO11PS — CID 146866821

About 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate

2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate (PubChem CID 146866821) has the molecular formula C21H34NO11PS and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate
• PubChem CID: 146866821
• Molecular Formula: C21H34NO11PS
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate
• SMILES: CC(=O)OCCNC(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)CCCC(=O)CCCSC(C)=O)O1
• InChI: InChI=1S/C21H34NO11PS/c1-15(23)29-11-10-22-20(27)30-14-32-34(28)31-13-21(3,4)19(33-34)18(26)9-5-7-17(25)8-6-12-35-16(2)24/h19H,5-14H2,1-4H3,(H,22,27)/t19-,34?/m0/s1
• InChIKey: SMHQHKNMBXJZIL-IZPSYREMSA-N
• XLogP: 3.17
• TPSA: 160.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
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-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate?

The IUPAC name of 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate (CID 146866821) is 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate.

What is the SMILES notation for 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate?

The canonical SMILES for 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate is CC(=O)OCCNC(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)CCCC(=O)CCCSC(C)=O)O1.

What is the InChIKey of 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate?

The InChIKey is SMHQHKNMBXJZIL-IZPSYREMSA-N. The full InChI is InChI=1S/C21H34NO11PS/c1-15(23)29-11-10-22-20(27)30-14-32-34(28)31-13-21(3,4)19(33-34)18(26)9-5-7-17(25)8-6-12-35-16(2)24/h19H,5-14H2,1-4H3,(H,22,27)/t19-,34?/m0/s1.

What are the key properties of 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate?

2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate has a molecular weight of 539.54 g/mol, XLogP of 3.17, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate is sourced from PubChem (CID 146866821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).