ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate

C12H24N2O5S — CID 61150660

IUPACethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C12H24N2O5S/c1-4-14(20(3,17)18)10-6-9-13-11(15)7-8-12(16)19-5-2/h4-10H2,1-3H3,(H,13,15)
InChIKeyDUMJYJUCTWDKIR-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.12
Rot. Bonds10

About ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate

ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate (PubChem CID 61150660) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate
PubChem CID61150660
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Nameethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C12H24N2O5S/c1-4-14(20(3,17)18)10-6-9-13-11(15)7-8-12(16)19-5-2/h4-10H2,1-3H3,(H,13,15)
InChIKeyDUMJYJUCTWDKIR-UHFFFAOYSA-N
XLogP0.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate 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 ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate (CID 61150660) is ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCCCN(CC)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate?
The InChIKey is DUMJYJUCTWDKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-4-14(20(3,17)18)10-6-9-13-11(15)7-8-12(16)19-5-2/h4-10H2,1-3H3,(H,13,15).
What are the key properties of ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate?
ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate has a molecular weight of 308.40 g/mol, XLogP of 0.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate is sourced from PubChem (CID 61150660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).