[(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate

C11H16N2O6S2 — CID 53241358

IUPAC[(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate
SMILESCN[C@@H](C)C(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H16N2O6S2/c1-8(12-2)11(14)19-13-21(17,18)10-7-5-4-6-9(10)20(3,15)16/h4-8,12-13H,1-3H3/t8-/m0/s1
InChIKeyGOQWCIVJUOLWKR-QMMMGPOBSA-N
MW336.39 g/mol
LogP-0.57
Rot. Bonds6

About [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate

[(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate (PubChem CID 53241358) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate.

Molecular Properties

Compound Name[(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate
PubChem CID53241358
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name[(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate
SMILESCN[C@@H](C)C(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H16N2O6S2/c1-8(12-2)11(14)19-13-21(17,18)10-7-5-4-6-9(10)20(3,15)16/h4-8,12-13H,1-3H3/t8-/m0/s1
InChIKeyGOQWCIVJUOLWKR-QMMMGPOBSA-N
XLogP-0.57
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate?
The IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate (CID 53241358) is [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate.
What is the SMILES notation for [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate?
The canonical SMILES for [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate is CN[C@@H](C)C(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate?
The InChIKey is GOQWCIVJUOLWKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-8(12-2)11(14)19-13-21(17,18)10-7-5-4-6-9(10)20(3,15)16/h4-8,12-13H,1-3H3/t8-/m0/s1.
What are the key properties of [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate?
[(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate has a molecular weight of 336.39 g/mol, XLogP of -0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylsulfonylphenyl)sulfonylamino] (2S)-2-(methylamino)propanoate is sourced from PubChem (CID 53241358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).