2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid

C12H16N2O6S — CID 62818179

IUPAC2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-12(2,11(15)16)13(3)21(19,20)8-9-6-4-5-7-10(9)14(17)18/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyQMRPOOLHYRLSTC-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.22
Rot. Bonds6

About 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid

2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid (PubChem CID 62818179) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
PubChem CID62818179
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-12(2,11(15)16)13(3)21(19,20)8-9-6-4-5-7-10(9)14(17)18/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyQMRPOOLHYRLSTC-UHFFFAOYSA-N
XLogP1.22
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
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

2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid (CID 62818179) is 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid is CN(C(C)(C)C(=O)O)S(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid?
The InChIKey is QMRPOOLHYRLSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-12(2,11(15)16)13(3)21(19,20)8-9-6-4-5-7-10(9)14(17)18/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid?
2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid has a molecular weight of 316.33 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid is sourced from PubChem (CID 62818179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).