methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate

C10H19NO6S — CID 55006123

IUPACmethyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C10H19NO6S/c1-11(7-4-5-9(12)16-2)18(14,15)8-6-10(13)17-3/h4-8H2,1-3H3
InChIKeyLMRPEBWELIEYFD-UHFFFAOYSA-N
MW281.33 g/mol
LogP-0.24
Rot. Bonds8

About methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate

methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate (PubChem CID 55006123) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate
PubChem CID55006123
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Namemethyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C10H19NO6S/c1-11(7-4-5-9(12)16-2)18(14,15)8-6-10(13)17-3/h4-8H2,1-3H3
InChIKeyLMRPEBWELIEYFD-UHFFFAOYSA-N
XLogP-0.24
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate (CID 55006123) is methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate?
The InChIKey is LMRPEBWELIEYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-11(7-4-5-9(12)16-2)18(14,15)8-6-10(13)17-3/h4-8H2,1-3H3.
What are the key properties of methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate?
methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate has a molecular weight of 281.33 g/mol, XLogP of -0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 55006123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).