2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate

C14H28N2O7S — CID 90783754

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate
SMILESCC(C)(C)OC(=O)NCCOS(=O)(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O7S/c1-13(2,3)22-11(17)15-7-9-21-24(19,20)10-8-16-12(18)23-14(4,5)6/h7-10H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyJOEMXFLPCYEODD-UHFFFAOYSA-N
MW368.45 g/mol
LogP1.38
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate (PubChem CID 90783754) has the molecular formula C14H28N2O7S and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate
PubChem CID90783754
Molecular FormulaC14H28N2O7S
Molecular Weight368.45 g/mol
Exact Mass368.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate
SMILESCC(C)(C)OC(=O)NCCOS(=O)(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O7S/c1-13(2,3)22-11(17)15-7-9-21-24(19,20)10-8-16-12(18)23-14(4,5)6/h7-10H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyJOEMXFLPCYEODD-UHFFFAOYSA-N
XLogP1.38
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate (CID 90783754) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate is CC(C)(C)OC(=O)NCCOS(=O)(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate?
The InChIKey is JOEMXFLPCYEODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O7S/c1-13(2,3)22-11(17)15-7-9-21-24(19,20)10-8-16-12(18)23-14(4,5)6/h7-10H2,1-6H3,(H,15,17)(H,16,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate has a molecular weight of 368.45 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate is sourced from PubChem (CID 90783754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).