3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid

C14H21NO4S — CID 54185746

IUPAC3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)CCCCNCCC(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-12-4-6-13(7-5-12)20(18,19)11-3-2-9-15-10-8-14(16)17/h4-7,15H,2-3,8-11H2,1H3,(H,16,17)
InChIKeyPEZAVDGYSRFKJB-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.61
Rot. Bonds9

About 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid

3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid (PubChem CID 54185746) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid
PubChem CID54185746
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)CCCCNCCC(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-12-4-6-13(7-5-12)20(18,19)11-3-2-9-15-10-8-14(16)17/h4-7,15H,2-3,8-11H2,1H3,(H,16,17)
InChIKeyPEZAVDGYSRFKJB-UHFFFAOYSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methylbenzenesulfonamido)propanoic acid
CID 266802
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(methylsulfonyl)benzylthio)propanoic acid
CID 44581660
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
Acetic acid, ((4-methylphenyl)thio)-, compd. with 2,2'-iminobis(ethanol) (1:1)
CID 60051
3-[Butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid
CID 142683262
n-Butyl-2-[(4-methylphenyl)sulfonyl]propanamide
CID 285631
N-butyl-2-[(4-methylphenyl)sulfonyl]acetamide
CID 4257820
3-[(4-Methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
CID 82326514
Tris(2-hydroxyethyl)ammonium 4-methylphenylsulfonylacetate
CID 146018527
3-Amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 64695871
3,3,3-Trifluoro-2-[[(4-methylsulfonylphenyl)methylamino]methyl]propanoic acid
CID 103246025
3-Amino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 106585506

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid?
The IUPAC name of 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid (CID 54185746) is 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid.
What is the SMILES notation for 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid?
The canonical SMILES for 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid is Cc1ccc(S(=O)(=O)CCCCNCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid?
The InChIKey is PEZAVDGYSRFKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-12-4-6-13(7-5-12)20(18,19)11-3-2-9-15-10-8-14(16)17/h4-7,15H,2-3,8-11H2,1H3,(H,16,17).
What are the key properties of 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid?
3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid has a molecular weight of 299.39 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)sulfonylbutylamino]propanoic acid is sourced from PubChem (CID 54185746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).