3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid

C11H15NO6S2 — CID 82839464

IUPAC3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO6S2/c1-19(15,16)8-20(17,18)12-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
InChIKeyUOMIJMWZMOTNLR-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.12
Rot. Bonds7

About 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid

3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid (PubChem CID 82839464) has the molecular formula C11H15NO6S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
PubChem CID82839464
Molecular FormulaC11H15NO6S2
Molecular Weight321.38 g/mol
Exact Mass321.03
IUPAC Name3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO6S2/c1-19(15,16)8-20(17,18)12-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
InChIKeyUOMIJMWZMOTNLR-UHFFFAOYSA-N
XLogP0.12
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805164
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
3-(cyclopropylsulfonylamino)-3-phenylpropanoic acid
CID 64552602
(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 1266545
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
2-[[(1S)-2-hydroxy-1-phenylethyl]sulfamoyl]acetic acid
CID 107862097
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 45461472
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid
CID 104709491
3-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154782457

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid (CID 82839464) is 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid is CS(=O)(=O)CS(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid?
The InChIKey is UOMIJMWZMOTNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S2/c1-19(15,16)8-20(17,18)12-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14).
What are the key properties of 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid?
3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 82839464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).