2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate

C13H27NO9S2 — CID 175192046

IUPAC2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate
SMILESCC(C)(C)OC(=O)NCC(C)(C)OCCOS(=O)(=O)COS(C)(=O)=O
InChIInChI=1S/C13H27NO9S2/c1-12(2,3)23-11(15)14-9-13(4,5)20-7-8-21-25(18,19)10-22-24(6,16)17/h7-10H2,1-6H3,(H,14,15)
InChIKeyRTRFYJPWCYQNIW-UHFFFAOYSA-N
MW405.49 g/mol
LogP0.59
Rot. Bonds10

About 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate

2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate (PubChem CID 175192046) has the molecular formula C13H27NO9S2 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate.

Molecular Properties

Compound Name2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate
PubChem CID175192046
Molecular FormulaC13H27NO9S2
Molecular Weight405.49 g/mol
Exact Mass405.11
IUPAC Name2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate
SMILESCC(C)(C)OC(=O)NCC(C)(C)OCCOS(=O)(=O)COS(C)(=O)=O
InChIInChI=1S/C13H27NO9S2/c1-12(2,3)23-11(15)14-9-13(4,5)20-7-8-21-25(18,19)10-22-24(6,16)17/h7-10H2,1-6H3,(H,14,15)
InChIKeyRTRFYJPWCYQNIW-UHFFFAOYSA-N
XLogP0.59
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745
2,2-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybutanoic acid
CID 89285371
tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate
CID 123396526
3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
CID 163276223
tert-butyl N-[2-(2-methylbutan-2-yloxy)ethyl]carbamate
CID 130655244
[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
CID 163576586
2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
CID 18464924
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
2-[[2-methyl-2-(2-methylpropoxy)propyl]carbamoyloxy]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 131998982
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate?
The IUPAC name of 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate (CID 175192046) is 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate.
What is the SMILES notation for 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate?
The canonical SMILES for 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate is CC(C)(C)OC(=O)NCC(C)(C)OCCOS(=O)(=O)COS(C)(=O)=O.
What is the InChIKey of 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate?
The InChIKey is RTRFYJPWCYQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO9S2/c1-12(2,3)23-11(15)14-9-13(4,5)20-7-8-21-25(18,19)10-22-24(6,16)17/h7-10H2,1-6H3,(H,14,15).
What are the key properties of 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate?
2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate has a molecular weight of 405.49 g/mol, XLogP of 0.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate is sourced from PubChem (CID 175192046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).