3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid

C15H23NO4S — CID 43169463

IUPAC3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-10(2)9-12-5-7-13(8-6-12)21(19,20)16-14(11(3)4)15(17)18/h5-8,10-11,14,16H,9H2,1-4H3,(H,17,18)
InChIKeyXTECWXFLFSRSRI-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.27
Rot. Bonds7

About 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid

3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 43169463) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
PubChem CID43169463
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-10(2)9-12-5-7-13(8-6-12)21(19,20)16-14(11(3)4)15(17)18/h5-8,10-11,14,16H,9H2,1-4H3,(H,17,18)
InChIKeyXTECWXFLFSRSRI-UHFFFAOYSA-N
XLogP2.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[[4-(2-methylpropyl)phenyl]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

2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 136551844
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
4-(2-methylpropyl)-N-(1-phenylethyl)benzenesulfonamide
CID 19680813
(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 15548255
N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 19684296

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid (CID 43169463) is 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid is CC(C)Cc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is XTECWXFLFSRSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10(2)9-12-5-7-13(8-6-12)21(19,20)16-14(11(3)4)15(17)18/h5-8,10-11,14,16H,9H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid?
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 43169463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).