4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate

C12H21NO6S — CID 126491681

IUPAC4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCCNS(=O)(=O)C(C)C
InChIInChI=1S/C12H21NO6S/c1-9(2)19-12(15)6-5-11(14)18-8-7-13-20(16,17)10(3)4/h5-6,9-10,13H,7-8H2,1-4H3/b6-5+
InChIKeyUOBYPMKDLBCOGV-AATRIKPKSA-N
MW307.37 g/mol
LogP0.37
Rot. Bonds8

About 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate

4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate (PubChem CID 126491681) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate
PubChem CID126491681
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCCNS(=O)(=O)C(C)C
InChIInChI=1S/C12H21NO6S/c1-9(2)19-12(15)6-5-11(14)18-8-7-13-20(16,17)10(3)4/h5-6,9-10,13H,7-8H2,1-4H3/b6-5+
InChIKeyUOBYPMKDLBCOGV-AATRIKPKSA-N
XLogP0.37
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491791
1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491686
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 88503706
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492433
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]propane-2-sulfonamide
CID 146542197

Frequently Asked Questions

What is the IUPAC name of 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate (CID 126491681) is 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OCCNS(=O)(=O)C(C)C.
What is the InChIKey of 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is UOBYPMKDLBCOGV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-9(2)19-12(15)6-5-11(14)18-8-7-13-20(16,17)10(3)4/h5-6,9-10,13H,7-8H2,1-4H3/b6-5+.
What are the key properties of 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate?
4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 307.37 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 126491681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).