3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid

C13H19NO5S — CID 43362202

IUPAC3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCOc1ccc(C)cc1CN(C)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H19NO5S/c1-10-4-5-12(19-3)11(8-10)9-14(2)20(17,18)7-6-13(15)16/h4-5,8H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyANOYEOKIUMMRJQ-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.24
Rot. Bonds7

About 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid

3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid (PubChem CID 43362202) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid
PubChem CID43362202
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCOc1ccc(C)cc1CN(C)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H19NO5S/c1-10-4-5-12(19-3)11(8-10)9-14(2)20(17,18)7-6-13(15)16/h4-5,8H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyANOYEOKIUMMRJQ-UHFFFAOYSA-N
XLogP1.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid
CID 43362073
3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid
CID 60951356
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042414
3-[(2,4-difluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60950172
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 9469734
3-[[2-(2-methoxy-5-methylphenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60830398
2-[ethyl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 54900678
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43240949
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid (CID 43362202) is 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid is COc1ccc(C)cc1CN(C)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid?
The InChIKey is ANOYEOKIUMMRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10-4-5-12(19-3)11(8-10)9-14(2)20(17,18)7-6-13(15)16/h4-5,8H,6-7,9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid?
3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 43362202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).