1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate

C20H33NO5S — CID 118279179

IUPAC1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
SMILESCCCCCCCC(NC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H33NO5S/c1-6-7-8-9-10-11-18(21-19(22)25-20(3,4)5)26-27(23,24)17-14-12-16(2)13-15-17/h12-15,18H,6-11H2,1-5H3,(H,21,22)
InChIKeyOHAAWWMKNQKDNO-UHFFFAOYSA-N
MW399.55 g/mol
LogP4.91
Rot. Bonds10

About 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate

1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate (PubChem CID 118279179) has the molecular formula C20H33NO5S and a molecular weight of 399.55 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
PubChem CID118279179
Molecular FormulaC20H33NO5S
Molecular Weight399.55 g/mol
Exact Mass399.21
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
SMILESCCCCCCCC(NC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H33NO5S/c1-6-7-8-9-10-11-18(21-19(22)25-20(3,4)5)26-27(23,24)17-14-12-16(2)13-15-17/h12-15,18H,6-11H2,1-5H3,(H,21,22)
InChIKeyOHAAWWMKNQKDNO-UHFFFAOYSA-N
XLogP4.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
tert-butyl (2S,4R)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89181979
tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89181966
[(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate
CID 46702171
ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 88941686

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate (CID 118279179) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate is CCCCCCCC(NC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate?
The InChIKey is OHAAWWMKNQKDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5S/c1-6-7-8-9-10-11-18(21-19(22)25-20(3,4)5)26-27(23,24)17-14-12-16(2)13-15-17/h12-15,18H,6-11H2,1-5H3,(H,21,22).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate?
1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate has a molecular weight of 399.55 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118279179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).