3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid

C12H16N2O6S — CID 43468059

IUPAC3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-12(2,3)10(11(15)16)13-21(19,20)9-6-4-8(5-7-9)14(17)18/h4-7,10,13H,1-3H3,(H,15,16)
InChIKeyVXGRFRGRKFEVQS-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.37
Rot. Bonds5

About 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid

3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 43468059) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID43468059
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-12(2,3)10(11(15)16)13-21(19,20)9-6-4-8(5-7-9)14(17)18/h4-7,10,13H,1-3H3,(H,15,16)
InChIKeyVXGRFRGRKFEVQS-UHFFFAOYSA-N
XLogP1.37
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.37
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'}

Analyze 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic 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

(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468127
2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468041
(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
CID 101137956
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293
(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
CID 175750273

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid (CID 43468059) is 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid is CC(C)(C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is VXGRFRGRKFEVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-12(2,3)10(11(15)16)13-21(19,20)9-6-4-8(5-7-9)14(17)18/h4-7,10,13H,1-3H3,(H,15,16).
What are the key properties of 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid?
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43468059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).