methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate

C16H23NO5S — CID 18918365

IUPACmethyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(C(C)=O)cc1)C(=O)OC
InChIInChI=1S/C16H23NO5S/c1-4-5-10-23(20,21)17-15(16(19)22-3)11-13-6-8-14(9-7-13)12(2)18/h6-9,15,17H,4-5,10-11H2,1-3H3
InChIKeyGKLDWZLEOGJYQZ-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.69
Rot. Bonds9

About methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate

methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate (PubChem CID 18918365) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate
PubChem CID18918365
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(C(C)=O)cc1)C(=O)OC
InChIInChI=1S/C16H23NO5S/c1-4-5-10-23(20,21)17-15(16(19)22-3)11-13-6-8-14(9-7-13)12(2)18/h6-9,15,17H,4-5,10-11H2,1-3H3
InChIKeyGKLDWZLEOGJYQZ-UHFFFAOYSA-N
XLogP1.69
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate?
The IUPAC name of methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate (CID 18918365) is methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)NC(Cc1ccc(C(C)=O)cc1)C(=O)OC.
What is the InChIKey of methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate?
The InChIKey is GKLDWZLEOGJYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-5-10-23(20,21)17-15(16(19)22-3)11-13-6-8-14(9-7-13)12(2)18/h6-9,15,17H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate?
methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate has a molecular weight of 341.43 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 18918365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).