3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid

C12H16N2O6S — CID 64671186

IUPAC3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8-4-5-9(14(17)18)6-10(8)21(19,20)13-12(2,3)7-11(15)16/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyCRMSQWSBKGULSL-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.43
Rot. Bonds6

About 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid

3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 64671186) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID64671186
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8-4-5-9(14(17)18)6-10(8)21(19,20)13-12(2,3)7-11(15)16/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyCRMSQWSBKGULSL-UHFFFAOYSA-N
XLogP1.43
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.43
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

3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 64700558
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid (CID 64671186) is 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is CRMSQWSBKGULSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8-4-5-9(14(17)18)6-10(8)21(19,20)13-12(2,3)7-11(15)16/h4-6,13H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid?
3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 64671186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).