methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C17H23NO7S — CID 101036897

IUPACmethyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)/C(NC(=O)OC(C)(C)C)=C(\C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO7S/c1-11-7-9-13(10-8-11)26(21,22)25-12(2)14(15(19)23-6)18-16(20)24-17(3,4)5/h7-10H,1-6H3,(H,18,20)/b14-12-
InChIKeyPEKISJRRXDEPQX-OWBHPGMISA-N
MW385.44 g/mol
LogP2.63
Rot. Bonds5

About methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 101036897) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID101036897
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Namemethyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)/C(NC(=O)OC(C)(C)C)=C(\C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO7S/c1-11-7-9-13(10-8-11)26(21,22)25-12(2)14(15(19)23-6)18-16(20)24-17(3,4)5/h7-10H,1-6H3,(H,18,20)/b14-12-
InChIKeyPEKISJRRXDEPQX-OWBHPGMISA-N
XLogP2.63
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 102497085
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 88926913
tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate
CID 101154955
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 101036897) is methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is COC(=O)/C(NC(=O)OC(C)(C)C)=C(\C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is PEKISJRRXDEPQX-OWBHPGMISA-N. The full InChI is InChI=1S/C17H23NO7S/c1-11-7-9-13(10-8-11)26(21,22)25-12(2)14(15(19)23-6)18-16(20)24-17(3,4)5/h7-10H,1-6H3,(H,18,20)/b14-12-.
What are the key properties of methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 385.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 101036897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).