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

C15H23NO5S — CID 119134959

IUPAC4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
SMILESCN(CCCOc1ccc(S(C)(=O)=O)cc1)CCCC(=O)O
InChIInChI=1S/C15H23NO5S/c1-16(10-3-5-15(17)18)11-4-12-21-13-6-8-14(9-7-13)22(2,19)20/h6-9H,3-5,10-12H2,1-2H3,(H,17,18)
InChIKeyLLUVXOAUBNJEAJ-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.66
Rot. Bonds10

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

4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid (PubChem CID 119134959) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
PubChem CID119134959
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
SMILESCN(CCCOc1ccc(S(C)(=O)=O)cc1)CCCC(=O)O
InChIInChI=1S/C15H23NO5S/c1-16(10-3-5-15(17)18)11-4-12-21-13-6-8-14(9-7-13)22(2,19)20/h6-9H,3-5,10-12H2,1-2H3,(H,17,18)
InChIKeyLLUVXOAUBNJEAJ-UHFFFAOYSA-N
XLogP1.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.66
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

2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
CID 119134958
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
4-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]butanamide
CID 119306199
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017
(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306168
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid (CID 119134959) is 4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid is CN(CCCOc1ccc(S(C)(=O)=O)cc1)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid?
The InChIKey is LLUVXOAUBNJEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-16(10-3-5-15(17)18)11-4-12-21-13-6-8-14(9-7-13)22(2,19)20/h6-9H,3-5,10-12H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid?
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid has a molecular weight of 329.42 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid is sourced from PubChem (CID 119134959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).