methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate

C9H19NO4S — CID 55248693

IUPACmethyl 3-[tert-butylsulfonyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H19NO4S/c1-9(2,3)15(12,13)10(4)7-6-8(11)14-5/h6-7H2,1-5H3
InChIKeyKUZWSCAXMHYKNU-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.61
Rot. Bonds4

About methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate

methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate (PubChem CID 55248693) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butylsulfonyl(methyl)amino]propanoate
PubChem CID55248693
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-[tert-butylsulfonyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H19NO4S/c1-9(2,3)15(12,13)10(4)7-6-8(11)14-5/h6-7H2,1-5H3
InChIKeyKUZWSCAXMHYKNU-UHFFFAOYSA-N
XLogP0.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
CID 82902715
Methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
CID 82902849
Methyl 2-(diethylsulfamoyl)propanoate
CID 11775769
1-(Propane-1-sulfonyl)-azetidine-3-carboxylic acid methyl ester
CID 57471448
Ethyl 2-methyl-2-[methyl(propan-2-yl)sulfamoyl]propanoate
CID 59634203
Ethyl 2-[butyl(methyl)sulfamoyl]-2-methylpropanoate
CID 59634219
2-[(3-Methoxy-2-methyl-3-oxopropyl)-methylsulfamoyl]propanoic acid
CID 54947445
3-[Ethyl-(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 54951253
Methyl 3-[ethyl-(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
CID 54951257
Methyl 2-[ethyl-(3-methoxy-3-oxopropyl)sulfamoyl]propanoate
CID 54951676
Methyl 3-[(2-ethoxy-2-oxoethyl)sulfonyl-ethylamino]propanoate
CID 54951956
Methyl 3-[ethyl-(2-methoxy-2-oxoethyl)sulfonylamino]propanoate
CID 54952414

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate (CID 55248693) is methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate is COC(=O)CCN(C)S(=O)(=O)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate?
The InChIKey is KUZWSCAXMHYKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-9(2,3)15(12,13)10(4)7-6-8(11)14-5/h6-7H2,1-5H3.
What are the key properties of methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate?
methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate has a molecular weight of 237.32 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butylsulfonyl(methyl)amino]propanoate is sourced from PubChem (CID 55248693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).