methyl 4-(2-methylsulfonylethylamino)butanoate

C8H17NO4S — CID 60719709

IUPACmethyl 4-(2-methylsulfonylethylamino)butanoate
SMILESCOC(=O)CCCNCCS(C)(=O)=O
InChIInChI=1S/C8H17NO4S/c1-13-8(10)4-3-5-9-6-7-14(2,11)12/h9H,3-7H2,1-2H3
InChIKeyYYQILROVBOORDM-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.43
Rot. Bonds7

About methyl 4-(2-methylsulfonylethylamino)butanoate

methyl 4-(2-methylsulfonylethylamino)butanoate (PubChem CID 60719709) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is methyl 4-(2-methylsulfonylethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-methylsulfonylethylamino)butanoate
PubChem CID60719709
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Namemethyl 4-(2-methylsulfonylethylamino)butanoate
SMILESCOC(=O)CCCNCCS(C)(=O)=O
InChIInChI=1S/C8H17NO4S/c1-13-8(10)4-3-5-9-6-7-14(2,11)12/h9H,3-7H2,1-2H3
InChIKeyYYQILROVBOORDM-UHFFFAOYSA-N
XLogP-0.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.43
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 4-(2-methylsulfonylethylamino)butanoate?
The IUPAC name of methyl 4-(2-methylsulfonylethylamino)butanoate (CID 60719709) is methyl 4-(2-methylsulfonylethylamino)butanoate.
What is the SMILES notation for methyl 4-(2-methylsulfonylethylamino)butanoate?
The canonical SMILES for methyl 4-(2-methylsulfonylethylamino)butanoate is COC(=O)CCCNCCS(C)(=O)=O.
What is the InChIKey of methyl 4-(2-methylsulfonylethylamino)butanoate?
The InChIKey is YYQILROVBOORDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-13-8(10)4-3-5-9-6-7-14(2,11)12/h9H,3-7H2,1-2H3.
What are the key properties of methyl 4-(2-methylsulfonylethylamino)butanoate?
methyl 4-(2-methylsulfonylethylamino)butanoate has a molecular weight of 223.29 g/mol, XLogP of -0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylsulfonylethylamino)butanoate is sourced from PubChem (CID 60719709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).