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

C11H24N2O4S — CID 54903536

IUPACmethyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate
SMILESCCN(CCCNC(C)CC(=O)OC)S(C)(=O)=O
InChIInChI=1S/C11H24N2O4S/c1-5-13(18(4,15)16)8-6-7-12-10(2)9-11(14)17-3/h10,12H,5-9H2,1-4H3
InChIKeyZTMPEAGWKAFNQT-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.20
Rot. Bonds9

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

methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate (PubChem CID 54903536) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate
PubChem CID54903536
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Namemethyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate
SMILESCCN(CCCNC(C)CC(=O)OC)S(C)(=O)=O
InChIInChI=1S/C11H24N2O4S/c1-5-13(18(4,15)16)8-6-7-12-10(2)9-11(14)17-3/h10,12H,5-9H2,1-4H3
InChIKeyZTMPEAGWKAFNQT-UHFFFAOYSA-N
XLogP0.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate?
The IUPAC name of methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate (CID 54903536) is methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate.
What is the SMILES notation for methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate?
The canonical SMILES for methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate is CCN(CCCNC(C)CC(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate?
The InChIKey is ZTMPEAGWKAFNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O4S/c1-5-13(18(4,15)16)8-6-7-12-10(2)9-11(14)17-3/h10,12H,5-9H2,1-4H3.
What are the key properties of methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate?
methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate has a molecular weight of 280.39 g/mol, XLogP of 0.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoate is sourced from PubChem (CID 54903536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).