2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate

C22H36N2O7S — CID 10050493

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H36N2O7S/c1-17-9-11-18(12-10-17)32(27,28)29-16-15-24(20(26)31-22(5,6)7)14-8-13-23-19(25)30-21(2,3)4/h9-12H,8,13-16H2,1-7H3,(H,23,25)
InChIKeyKDJXROZILPKNRQ-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.85
Rot. Bonds9

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate

2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate (PubChem CID 10050493) has the molecular formula C22H36N2O7S and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
PubChem CID10050493
Molecular FormulaC22H36N2O7S
Molecular Weight472.60 g/mol
Exact Mass472.22
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H36N2O7S/c1-17-9-11-18(12-10-17)32(27,28)29-16-15-24(20(26)31-22(5,6)7)14-8-13-23-19(25)30-21(2,3)4/h9-12H,8,13-16H2,1-7H3,(H,23,25)
InChIKeyKDJXROZILPKNRQ-UHFFFAOYSA-N
XLogP3.85
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430
tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
CID 59235831

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate (CID 10050493) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate?
The InChIKey is KDJXROZILPKNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O7S/c1-17-9-11-18(12-10-17)32(27,28)29-16-15-24(20(26)31-22(5,6)7)14-8-13-23-19(25)30-21(2,3)4/h9-12H,8,13-16H2,1-7H3,(H,23,25).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate?
2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate has a molecular weight of 472.60 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10050493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).