methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate

C11H24N2O4S — CID 54903445

IUPACmethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate
SMILESCCN(CCCNCCCC(=O)OC)S(C)(=O)=O
InChIInChI=1S/C11H24N2O4S/c1-4-13(18(3,15)16)10-6-9-12-8-5-7-11(14)17-2/h12H,4-10H2,1-3H3
InChIKeyNDHOSHAJJHDFKW-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.20
Rot. Bonds10

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

methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate (PubChem CID 54903445) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate
PubChem CID54903445
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Namemethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate
SMILESCCN(CCCNCCCC(=O)OC)S(C)(=O)=O
InChIInChI=1S/C11H24N2O4S/c1-4-13(18(3,15)16)10-6-9-12-8-5-7-11(14)17-2/h12H,4-10H2,1-3H3
InChIKeyNDHOSHAJJHDFKW-UHFFFAOYSA-N
XLogP0.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[2-(methanesulfonamido)ethylamino]butanoate
CID 43545964
Methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate
CID 43628913
Methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]propanoate
CID 54903395
4-[3-[Ethyl(methylsulfonyl)amino]propylamino]butanoic acid
CID 54903489
Methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate
CID 54903536
Methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
CID 54952218
Methyl 4-(2-methylsulfonylethylamino)butanoate
CID 60719709
Ethyl 4-(dipropylsulfamoylamino)butanoate
CID 60751025
Ethyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobutanoate
CID 61150660
Methyl 4-[3-(ethylamino)propylsulfamoyl]butanoate
CID 61457193
Methyl 4-[3-(methylamino)propylsulfamoyl]butanoate
CID 61457676
Methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate
CID 61457682

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate?
The IUPAC name of methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate (CID 54903445) is methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate.
What is the SMILES notation for methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate?
The canonical SMILES for methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate is CCN(CCCNCCCC(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate?
The InChIKey is NDHOSHAJJHDFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O4S/c1-4-13(18(3,15)16)10-6-9-12-8-5-7-11(14)17-2/h12H,4-10H2,1-3H3.
What are the key properties of methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate?
methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate has a molecular weight of 280.39 g/mol, XLogP of 0.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate is sourced from PubChem (CID 54903445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).