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

C12H24N2O4S — CID 103252151

IUPACmethyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate
SMILESCCC(=CCNCC(C)(C)NS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C12H24N2O4S/c1-6-10(11(15)18-4)7-8-13-9-12(2,3)14-19(5,16)17/h7,13-14H,6,8-9H2,1-5H3
InChIKeyJZEKFZHPROZSJQ-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.41
Rot. Bonds8

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

methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate (PubChem CID 103252151) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate
PubChem CID103252151
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Namemethyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate
SMILESCCC(=CCNCC(C)(C)NS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C12H24N2O4S/c1-6-10(11(15)18-4)7-8-13-9-12(2,3)14-19(5,16)17/h7,13-14H,6,8-9H2,1-5H3
InChIKeyJZEKFZHPROZSJQ-UHFFFAOYSA-N
XLogP0.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.41
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'}

Analyze methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate (CID 103252151) is methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate is CCC(=CCNCC(C)(C)NS(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate?
The InChIKey is JZEKFZHPROZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-6-10(11(15)18-4)7-8-13-9-12(2,3)14-19(5,16)17/h7,13-14H,6,8-9H2,1-5H3.
What are the key properties of methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate?
methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate has a molecular weight of 292.40 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate is sourced from PubChem (CID 103252151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).