methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate

C12H23NO4S — CID 103256260

IUPACmethyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate
SMILESCCC(=CCNCC(C)(C)S(C)(=O)=O)C(=O)OC
InChIInChI=1S/C12H23NO4S/c1-6-10(11(14)17-4)7-8-13-9-12(2,3)18(5,15)16/h7,13H,6,8-9H2,1-5H3
InChIKeyHMESDZPCKKEWTC-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.91
Rot. Bonds7

About methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate

methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate (PubChem CID 103256260) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate
PubChem CID103256260
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate
SMILESCCC(=CCNCC(C)(C)S(C)(=O)=O)C(=O)OC
InChIInChI=1S/C12H23NO4S/c1-6-10(11(14)17-4)7-8-13-9-12(2,3)18(5,15)16/h7,13H,6,8-9H2,1-5H3
InChIKeyHMESDZPCKKEWTC-UHFFFAOYSA-N
XLogP0.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate (CID 103256260) is methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate is CCC(=CCNCC(C)(C)S(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate?
The InChIKey is HMESDZPCKKEWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-6-10(11(14)17-4)7-8-13-9-12(2,3)18(5,15)16/h7,13H,6,8-9H2,1-5H3.
What are the key properties of methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate?
methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate has a molecular weight of 277.39 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate is sourced from PubChem (CID 103256260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).