2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid

C13H19NO5S — CID 119134958

IUPAC2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
SMILESCN(CCCOc1ccc(S(C)(=O)=O)cc1)CC(=O)O
InChIInChI=1S/C13H19NO5S/c1-14(10-13(15)16)8-3-9-19-11-4-6-12(7-5-11)20(2,17)18/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyHZWSYRQHQOSOEM-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.88
Rot. Bonds8

About 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid

2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid (PubChem CID 119134958) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
PubChem CID119134958
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
SMILESCN(CCCOc1ccc(S(C)(=O)=O)cc1)CC(=O)O
InChIInChI=1S/C13H19NO5S/c1-14(10-13(15)16)8-3-9-19-11-4-6-12(7-5-11)20(2,17)18/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyHZWSYRQHQOSOEM-UHFFFAOYSA-N
XLogP0.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetic acid
CID 43386105
4-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]butanamide
CID 119306199
(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306168
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-2-phenylacetamide
CID 119306189
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid (CID 119134958) is 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid is CN(CCCOc1ccc(S(C)(=O)=O)cc1)CC(=O)O.
What is the InChIKey of 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid?
The InChIKey is HZWSYRQHQOSOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14(10-13(15)16)8-3-9-19-11-4-6-12(7-5-11)20(2,17)18/h4-7H,3,8-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid?
2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid has a molecular weight of 301.36 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid is sourced from PubChem (CID 119134958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).