3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid

C15H23NO4S — CID 62826868

IUPAC3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H23NO4S/c1-6-16(9-13(5)15(17)18)21(19,20)14-11(3)7-10(2)8-12(14)4/h7-8,13H,6,9H2,1-5H3,(H,17,18)
InChIKeyAKJIHGUVPRCYIS-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.34
Rot. Bonds6

About 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid

3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 62826868) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID62826868
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H23NO4S/c1-6-16(9-13(5)15(17)18)21(19,20)14-11(3)7-10(2)8-12(14)4/h7-8,13H,6,9H2,1-5H3,(H,17,18)
InChIKeyAKJIHGUVPRCYIS-UHFFFAOYSA-N
XLogP2.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62826867
4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 69170687
3-[ethyl-(2,4,6-trimethylbenzoyl)amino]-2-methylpropanoic acid
CID 62827542
N-[4-[4-[4-[4-aminobutyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 11115779
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 107435837
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517
3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853366
N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 61425521
methyl 2-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 3101202
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid
CID 82838542

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid (CID 62826868) is 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is AKJIHGUVPRCYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-16(9-13(5)15(17)18)21(19,20)14-11(3)7-10(2)8-12(14)4/h7-8,13H,6,9H2,1-5H3,(H,17,18).
What are the key properties of 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid?
3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62826868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).