methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate

C11H22N2O4S — CID 103252173

IUPACmethyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-9(10(14)17-4)6-7-12-8-11(2,3)13-18(5,15)16/h6,12-13H,7-8H2,1-5H3
InChIKeyHAOPOQJBWJWWCK-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.02
Rot. Bonds7

About methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate

methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate (PubChem CID 103252173) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate
PubChem CID103252173
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-9(10(14)17-4)6-7-12-8-11(2,3)13-18(5,15)16/h6,12-13H,7-8H2,1-5H3
InChIKeyHAOPOQJBWJWWCK-UHFFFAOYSA-N
XLogP0.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.02
H-Bond Donors ≤ 52
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 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate (CID 103252173) is methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate?
The InChIKey is HAOPOQJBWJWWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-9(10(14)17-4)6-7-12-8-11(2,3)13-18(5,15)16/h6,12-13H,7-8H2,1-5H3.
What are the key properties of methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate?
methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate has a molecular weight of 278.37 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103252173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).