2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid

C13H19NO5S — CID 119913162

IUPAC2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO5S/c1-10(13(15)16)14(2)8-9-19-11-4-6-12(7-5-11)20(3,17)18/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyVGOPDTIISOSESR-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.87
Rot. Bonds7

About 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid

2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid (PubChem CID 119913162) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
PubChem CID119913162
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO5S/c1-10(13(15)16)14(2)8-9-19-11-4-6-12(7-5-11)20(3,17)18/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyVGOPDTIISOSESR-UHFFFAOYSA-N
XLogP0.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
2-[methyl-[2-(4-propoxyphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119913696
2-[2-(4-ethoxyphenoxy)ethyl-methylamino]propanoic acid;hydrochloride
CID 119912728
2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 119913329
2-[methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119912747
2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
CID 119134958
2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
CID 119912857
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306168
2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
CID 122111798
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenoxypropanamide
CID 75870195

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid (CID 119913162) is 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid is CC(C(=O)O)N(C)CCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid?
The InChIKey is VGOPDTIISOSESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10(13(15)16)14(2)8-9-19-11-4-6-12(7-5-11)20(3,17)18/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid?
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 119913162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).