methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate

C13H17NO5S — CID 60628934

IUPACmethyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-19-13(16)7-9-14-12(15)8-10-20(17,18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyCXBOFYNTIRBKNT-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.53
Rot. Bonds7

About methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate

methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate (PubChem CID 60628934) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
PubChem CID60628934
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-19-13(16)7-9-14-12(15)8-10-20(17,18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyCXBOFYNTIRBKNT-UHFFFAOYSA-N
XLogP0.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
CID 57373064
3-(benzenesulfonyl)-N-(3-hydroxypentyl)propanamide
CID 115703740
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 90483049
methyl 3-(3-methylsulfonylpropanoylamino)propanoate
CID 55029430
3-(benzenesulfonyl)-N-[3-(diethylamino)propyl]propanamide;hydrochloride
CID 90483046
3-(benzenesulfonyl)-N-[2-[2-(diethylamino)ethoxy]ethyl]propanamide
CID 110618471
N-(2-amino-2-oxoethyl)-3-(benzenesulfonyl)propanamide
CID 9295458
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125
3-(4-acetamidophenyl)sulfonyl-N-(2-phenylethyl)propanamide
CID 110410830
methyl 3-[(2-anilinoacetyl)amino]propanoate
CID 60671204
methyl 2-[[2-(benzenesulfonyl)acetyl]amino]acetate
CID 17257191
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate?
The IUPAC name of methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate (CID 60628934) is methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate is COC(=O)CCNC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate?
The InChIKey is CXBOFYNTIRBKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-13(16)7-9-14-12(15)8-10-20(17,18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15).
What are the key properties of methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate?
methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate has a molecular weight of 299.35 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate is sourced from PubChem (CID 60628934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).