2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate

C16H25NO5S — CID 23245179

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5S/c1-6-13(17-15(18)22-16(3,4)5)11-21-23(19,20)14-9-7-12(2)8-10-14/h7-10,13H,6,11H2,1-5H3,(H,17,18)
InChIKeyBWSUHGQXPNUWPP-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.00
Rot. Bonds6

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate (PubChem CID 23245179) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
PubChem CID23245179
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5S/c1-6-13(17-15(18)22-16(3,4)5)11-21-23(19,20)14-9-7-12(2)8-10-14/h7-10,13H,6,11H2,1-5H3,(H,17,18)
InChIKeyBWSUHGQXPNUWPP-UHFFFAOYSA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
[(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
CID 42631465
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
dimethyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 87532215
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate (CID 23245179) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate is CCC(COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate?
The InChIKey is BWSUHGQXPNUWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-6-13(17-15(18)22-16(3,4)5)11-21-23(19,20)14-9-7-12(2)8-10-14/h7-10,13H,6,11H2,1-5H3,(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate has a molecular weight of 343.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23245179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).