tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate

C36H57ClN4O16S2 — CID 160640562

About tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate

tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 160640562) has the molecular formula C36H57ClN4O16S2 and a molecular weight of 901.45 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 160640562
• Molecular Formula: C36H57ClN4O16S2
• Molecular Weight: 901.45 g/mol
• Exact Mass: 900.29
• IUPAC Name: tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: CC(C)(C)OC(=O)NOCC(=O)NCCOCCO.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCOCCNC(=O)CONC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C18H28N2O8S.C11H22N2O6.C7H7ClO2S/c1-14-5-7-15(8-6-14)29(23,24)27-12-11-25-10-9-19-16(21)13-26-20-17(22)28-18(2,3)4;1-11(2,3)19-10(16)13-18-8-9(15)12-4-6-17-7-5-14;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,9-13H2,1-4H3,(H,19,21)(H,20,22);14H,4-8H2,1-3H3,(H,12,15)(H,13,16);2-5H,1H3
• InChIKey: RJCSREKVGVBINV-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 269.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.45
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate (CID 160640562) is tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate is CC(C)(C)OC(=O)NOCC(=O)NCCOCCO.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCOCCNC(=O)CONC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is RJCSREKVGVBINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O8S.C11H22N2O6.C7H7ClO2S/c1-14-5-7-15(8-6-14)29(23,24)27-12-11-25-10-9-19-16(21)13-26-20-17(22)28-18(2,3)4;1-11(2,3)19-10(16)13-18-8-9(15)12-4-6-17-7-5-14;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,9-13H2,1-4H3,(H,19,21)(H,20,22);14H,4-8H2,1-3H3,(H,12,15)(H,13,16);2-5H,1H3.

What are the key properties of tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate?

tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 901.45 g/mol, XLogP of 2.78, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 160640562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).