2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid

C11H15NO6S2 — CID 82840375

IUPAC2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO6S2/c1-19(15,16)8-20(17,18)12-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
InChIKeyLLAXHTLYDHTZOG-UHFFFAOYSA-N
MW321.38 g/mol
LogP-0.40
Rot. Bonds7

About 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid

2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid (PubChem CID 82840375) has the molecular formula C11H15NO6S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
PubChem CID82840375
Molecular FormulaC11H15NO6S2
Molecular Weight321.38 g/mol
Exact Mass321.03
IUPAC Name2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO6S2/c1-19(15,16)8-20(17,18)12-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
InChIKeyLLAXHTLYDHTZOG-UHFFFAOYSA-N
XLogP-0.40
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 ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
(2R)-2-[(2-methoxy-3-phenylpropyl)sulfonylamino]-3-phenylpropanoic acid
CID 122103385
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61457000
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
CID 159933246
2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805224
(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
CID 104929105
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid (CID 82840375) is 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid is CS(=O)(=O)CS(=O)(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid?
The InChIKey is LLAXHTLYDHTZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S2/c1-19(15,16)8-20(17,18)12-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14).
What are the key properties of 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid?
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid has a molecular weight of 321.38 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 82840375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).