(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid

C11H15NO6S2 — CID 103862434

IUPAC(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO6S2/c1-19(15,16)7-8-20(17,18)12-10(11(13)14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyBPYOHMYIWLBQBA-JTQLQIEISA-N
MW321.38 g/mol
LogP-0.22
Rot. Bonds7

About (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid

(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid (PubChem CID 103862434) has the molecular formula C11H15NO6S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
PubChem CID103862434
Molecular FormulaC11H15NO6S2
Molecular Weight321.38 g/mol
Exact Mass321.03
IUPAC Name(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO6S2/c1-19(15,16)7-8-20(17,18)12-10(11(13)14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyBPYOHMYIWLBQBA-JTQLQIEISA-N
XLogP-0.22
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 ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(butylsulfonylamino)-2-phenylacetic acid
CID 16775375
(2S)-2-(2-methoxypropylsulfonylamino)-2-phenylacetic acid
CID 122067686
(2S)-2-(benzylsulfonylamino)-2-phenylacetic acid
CID 103862430
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid
CID 103862426
(2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid
CID 122069455
(2R)-2-phenyl-2-(3-phenylmethoxypropylsulfonylamino)acetic acid
CID 114286000
(2S)-2-(ethylsulfamoylamino)-2-phenylacetic acid
CID 103862444
(2S)-2-(tert-butylsulfonylamino)-2-phenylacetic acid
CID 104897086
(2R)-2-(cyclobutylmethylsulfonylamino)-2-phenylacetic acid
CID 122069426
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
(2S,3R)-3-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanoic acid
CID 104935336
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid (CID 103862434) is (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid is CS(=O)(=O)CCS(=O)(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid?
The InChIKey is BPYOHMYIWLBQBA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO6S2/c1-19(15,16)7-8-20(17,18)12-10(11(13)14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid?
(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid has a molecular weight of 321.38 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid is sourced from PubChem (CID 103862434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).