3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid

C15H23NO4S — CID 65226606

IUPAC3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
SMILESCCCS(=O)(=O)c1ccccc1NCC(C(=O)O)C(C)C
InChIInChI=1S/C15H23NO4S/c1-4-9-21(19,20)14-8-6-5-7-13(14)16-10-12(11(2)3)15(17)18/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyGKBAFAQYNPUAEQ-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.64
Rot. Bonds8

About 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid

3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid (PubChem CID 65226606) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
PubChem CID65226606
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
SMILESCCCS(=O)(=O)c1ccccc1NCC(C(=O)O)C(C)C
InChIInChI=1S/C15H23NO4S/c1-4-9-21(19,20)14-8-6-5-7-13(14)16-10-12(11(2)3)15(17)18/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyGKBAFAQYNPUAEQ-UHFFFAOYSA-N
XLogP2.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-propylsulfonylanilino)acetic acid
CID 43453612
3-methyl-4-(2-propylsulfonylanilino)butan-1-ol
CID 66107946
N-ethyl-2-propylsulfonylaniline
CID 43453634
4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine
CID 107159216
3-[(2-propylsulfonylanilino)methyl]hexan-1-ol
CID 106115691
2-(2-propylsulfonylanilino)hexanoic acid
CID 43470254
N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline
CID 65027838
5-(2-propylsulfonylanilino)hexanoic acid
CID 82846703
1-methyl-3-(2-propylsulfonylphenyl)urea
CID 117061578
2,2-difluoro-3-(2-propylsulfonylanilino)propan-1-ol
CID 106172244
N-(4-bromopentan-2-yl)-2-propylsulfonylaniline
CID 113376687
1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115445689

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid (CID 65226606) is 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid is CCCS(=O)(=O)c1ccccc1NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid?
The InChIKey is GKBAFAQYNPUAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-9-21(19,20)14-8-6-5-7-13(14)16-10-12(11(2)3)15(17)18/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid?
3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid is sourced from PubChem (CID 65226606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).