2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid

C11H14N2O7S — CID 66174433

IUPAC2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O7S/c1-7-3-4-8(5-9(7)13(17)18)21(19,20)12-6-11(2,16)10(14)15/h3-5,12,16H,6H2,1-2H3,(H,14,15)
InChIKeyCWTKLYLVIKTTGM-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.02
Rot. Bonds6

About 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid

2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 66174433) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID66174433
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O7S/c1-7-3-4-8(5-9(7)13(17)18)21(19,20)12-6-11(2,16)10(14)15/h3-5,12,16H,6H2,1-2H3,(H,14,15)
InChIKeyCWTKLYLVIKTTGM-UHFFFAOYSA-N
XLogP0.02
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-2-methyl-3-[(3-methyl-4-nitrophenyl)sulfonylamino]propanoic acid
CID 122071427
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071366
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427428
2-hydroxy-2-methyl-3-[[4-(propylsulfamoyl)phenyl]sulfonylamino]propanoic acid
CID 122071580
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid (CID 66174433) is 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is CWTKLYLVIKTTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-7-3-4-8(5-9(7)13(17)18)21(19,20)12-6-11(2,16)10(14)15/h3-5,12,16H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid?
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 318.31 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 66174433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).