3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid

C15H23NO4S — CID 43468075

IUPAC3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(C(=O)O)C(C)(C)C)c(C)c1
InChIInChI=1S/C15H23NO4S/c1-9-7-10(2)12(11(3)8-9)21(19,20)16-13(14(17)18)15(4,5)6/h7-8,13,16H,1-6H3,(H,17,18)
InChIKeyUZUMSCCGNJFRNR-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.39
Rot. Bonds4

About 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid

3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid (PubChem CID 43468075) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
PubChem CID43468075
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(C(=O)O)C(C)(C)C)c(C)c1
InChIInChI=1S/C15H23NO4S/c1-9-7-10(2)12(11(3)8-9)21(19,20)16-13(14(17)18)15(4,5)6/h7-8,13,16H,1-6H3,(H,17,18)
InChIKeyUZUMSCCGNJFRNR-UHFFFAOYSA-N
XLogP2.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
(2R)-2-[(2,6-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927101
2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 61263608
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
N-[(1S)-1-cyano-2,2-dimethylpropyl]-2,4,6-trimethylbenzenesulfonamide
CID 101399324
(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026813
3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43468132
(2R)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026814
3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 142978642
2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468127
(2R)-2-[(2,4-dibromophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927043

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid (CID 43468075) is 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid is Cc1cc(C)c(S(=O)(=O)NC(C(=O)O)C(C)(C)C)c(C)c1.
What is the InChIKey of 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The InChIKey is UZUMSCCGNJFRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-9-7-10(2)12(11(3)8-9)21(19,20)16-13(14(17)18)15(4,5)6/h7-8,13,16H,1-6H3,(H,17,18).
What are the key properties of 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43468075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).