[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate

C22H34F3N2O9PS — CID 153275924

About [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate

[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 153275924) has the molecular formula C22H34F3N2O9PS and a molecular weight of 590.55 g/mol. Its IUPAC name is [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
• PubChem CID: 153275924
• Molecular Formula: C22H34F3N2O9PS
• Molecular Weight: 590.55 g/mol
• Exact Mass: 590.17
• IUPAC Name: [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
• SMILES: CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CCC(C(F)(F)F)CC2)OCC1(C)C
• InChI: InChI=1S/C22H34F3N2O9PS/c1-14(28)38-11-10-26-17(29)8-9-27-19(30)18-21(2,3)12-34-37(32,36-18)35-13-33-20(31)15-4-6-16(7-5-15)22(23,24)25/h15-16,18H,4-13H2,1-3H3,(H,26,29)(H,27,30)/t15?,16?,18-,37?/m0/s1
• InChIKey: LGPAMSIRESXFJN-GUZOISHQSA-N
• XLogP: 3.32
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?

The IUPAC name of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 153275924) is [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?

The canonical SMILES for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate is CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CCC(C(F)(F)F)CC2)OCC1(C)C.

What is the InChIKey of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?

The InChIKey is LGPAMSIRESXFJN-GUZOISHQSA-N. The full InChI is InChI=1S/C22H34F3N2O9PS/c1-14(28)38-11-10-26-17(29)8-9-27-19(30)18-21(2,3)12-34-37(32,36-18)35-13-33-20(31)15-4-6-16(7-5-15)22(23,24)25/h15-16,18H,4-13H2,1-3H3,(H,26,29)(H,27,30)/t15?,16?,18-,37?/m0/s1.

What are the key properties of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?

[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 590.55 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 153275924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).