2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid

C11H14N2O6S — CID 62022787

IUPAC2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
SMILESCC(C)(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-11(2,10(14)15)12-20(18,19)7-8-5-3-4-6-9(8)13(16)17/h3-6,12H,7H2,1-2H3,(H,14,15)
InChIKeyYBOWZLUWVHZQHU-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.88
Rot. Bonds6

About 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid

2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid (PubChem CID 62022787) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
PubChem CID62022787
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
SMILESCC(C)(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-11(2,10(14)15)12-20(18,19)7-8-5-3-4-6-9(8)13(16)17/h3-6,12H,7H2,1-2H3,(H,14,15)
InChIKeyYBOWZLUWVHZQHU-UHFFFAOYSA-N
XLogP0.88
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide
CID 158105932
2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62818179
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide
CID 104624312
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
N-(4-hydroxyphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62022225
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid (CID 62022787) is 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid is CC(C)(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid?
The InChIKey is YBOWZLUWVHZQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-11(2,10(14)15)12-20(18,19)7-8-5-3-4-6-9(8)13(16)17/h3-6,12H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid?
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid has a molecular weight of 302.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid is sourced from PubChem (CID 62022787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).