2-(2-phenylethylsulfonylamino)pentanedioic acid

C13H17NO6S — CID 60830006

IUPAC2-(2-phenylethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CCC(NS(=O)(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c15-12(16)7-6-11(13(17)18)14-21(19,20)9-8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18)
InChIKeyJOBMKMMUOLBYMG-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.47
Rot. Bonds9

About 2-(2-phenylethylsulfonylamino)pentanedioic acid

2-(2-phenylethylsulfonylamino)pentanedioic acid (PubChem CID 60830006) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(2-phenylethylsulfonylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(2-phenylethylsulfonylamino)pentanedioic acid
PubChem CID60830006
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-(2-phenylethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CCC(NS(=O)(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c15-12(16)7-6-11(13(17)18)14-21(19,20)9-8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18)
InChIKeyJOBMKMMUOLBYMG-UHFFFAOYSA-N
XLogP0.47
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-phenylbutan-2-ylsulfamoyl)propanoic acid
CID 43361780
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
2-[2-(3-chlorophenyl)ethylsulfonylamino]pentanoic acid
CID 120968688
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 62479861
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 60892085
5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
CID 81086349
(2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid
CID 104983267
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
2-hydroxy-3-(2-phenylethylsulfonylamino)propanoic acid
CID 66167720

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfonylamino)pentanedioic acid?
The IUPAC name of 2-(2-phenylethylsulfonylamino)pentanedioic acid (CID 60830006) is 2-(2-phenylethylsulfonylamino)pentanedioic acid.
What is the SMILES notation for 2-(2-phenylethylsulfonylamino)pentanedioic acid?
The canonical SMILES for 2-(2-phenylethylsulfonylamino)pentanedioic acid is O=C(O)CCC(NS(=O)(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-phenylethylsulfonylamino)pentanedioic acid?
The InChIKey is JOBMKMMUOLBYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c15-12(16)7-6-11(13(17)18)14-21(19,20)9-8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-(2-phenylethylsulfonylamino)pentanedioic acid?
2-(2-phenylethylsulfonylamino)pentanedioic acid has a molecular weight of 315.35 g/mol, XLogP of 0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfonylamino)pentanedioic acid is sourced from PubChem (CID 60830006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).