3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid

C13H17NO5S — CID 115339297

IUPAC3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
SMILESCS(=O)(=O)CCC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-20(18,19)8-7-12(15)14-11-4-2-3-10(9-11)5-6-13(16)17/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyFWQPSMBAIGPWDN-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.08
Rot. Bonds7

About 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid

3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid (PubChem CID 115339297) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
PubChem CID115339297
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
SMILESCS(=O)(=O)CCC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-20(18,19)8-7-12(15)14-11-4-2-3-10(9-11)5-6-13(16)17/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyFWQPSMBAIGPWDN-UHFFFAOYSA-N
XLogP1.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide
CID 54895428
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 115339859
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
N-[3-(ethylaminomethyl)phenyl]-4-methylsulfonylbutanamide
CID 119438658
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120
3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
CID 120613865
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid (CID 115339297) is 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid is CS(=O)(=O)CCC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid?
The InChIKey is FWQPSMBAIGPWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-20(18,19)8-7-12(15)14-11-4-2-3-10(9-11)5-6-13(16)17/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid?
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 115339297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).