methyl 3-(3-methylsulfonylpropanoylamino)propanoate

C8H15NO5S — CID 55029430

IUPACmethyl 3-(3-methylsulfonylpropanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H15NO5S/c1-14-8(11)3-5-9-7(10)4-6-15(2,12)13/h3-6H2,1-2H3,(H,9,10)
InChIKeyXTGMNJXCRQRQTD-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.90
Rot. Bonds6

About methyl 3-(3-methylsulfonylpropanoylamino)propanoate

methyl 3-(3-methylsulfonylpropanoylamino)propanoate (PubChem CID 55029430) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is methyl 3-(3-methylsulfonylpropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylsulfonylpropanoylamino)propanoate
PubChem CID55029430
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Namemethyl 3-(3-methylsulfonylpropanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H15NO5S/c1-14-8(11)3-5-9-7(10)4-6-15(2,12)13/h3-6H2,1-2H3,(H,9,10)
InChIKeyXTGMNJXCRQRQTD-UHFFFAOYSA-N
XLogP-0.90
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-methylsulfonylpropanoylamino)acetate
CID 43623270
methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60628934
methyl 3-(3-acetamidopropanoylamino)propanoate
CID 60637138
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
N-ethyl-3-methylsulfonylpropanamide
CID 60759343
methyl 3-[(2-methoxyacetyl)amino]propanoate
CID 60637209
methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
methyl 3-[(2-sulfanylacetyl)amino]propanoate
CID 87900240
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
methyl 3-(3-methylsulfonylpropylamino)propanoate
CID 61019742
N-[3-(dimethylamino)propyl]-3-methylsulfonylpropanamide
CID 110408260
methyl 3-[[2-(butanoylamino)acetyl]amino]propanoate
CID 60521395

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylsulfonylpropanoylamino)propanoate?
The IUPAC name of methyl 3-(3-methylsulfonylpropanoylamino)propanoate (CID 55029430) is methyl 3-(3-methylsulfonylpropanoylamino)propanoate.
What is the SMILES notation for methyl 3-(3-methylsulfonylpropanoylamino)propanoate?
The canonical SMILES for methyl 3-(3-methylsulfonylpropanoylamino)propanoate is COC(=O)CCNC(=O)CCS(C)(=O)=O.
What is the InChIKey of methyl 3-(3-methylsulfonylpropanoylamino)propanoate?
The InChIKey is XTGMNJXCRQRQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-14-8(11)3-5-9-7(10)4-6-15(2,12)13/h3-6H2,1-2H3,(H,9,10).
What are the key properties of methyl 3-(3-methylsulfonylpropanoylamino)propanoate?
methyl 3-(3-methylsulfonylpropanoylamino)propanoate has a molecular weight of 237.28 g/mol, XLogP of -0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylsulfonylpropanoylamino)propanoate is sourced from PubChem (CID 55029430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).