3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C13H19NO4S — CID 39385586

IUPAC3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)c(C)c1
InChIInChI=1S/C13H19NO4S/c1-9-7-10(2)13(11(3)8-9)19(17,18)14(4)6-5-12(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyPOHLTEPJAIIPJJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.71
Rot. Bonds5

About 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 39385586) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID39385586
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)c(C)c1
InChIInChI=1S/C13H19NO4S/c1-9-7-10(2)13(11(3)8-9)19(17,18)14(4)6-5-12(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyPOHLTEPJAIIPJJ-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 7439655
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
N-[2-(2-aminoethylsulfanyl)ethyl]-N,2,4,6-tetramethylbenzenesulfonamide
CID 23346518
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 120782419
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
CID 107327646
N-(2,5-dimethylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 40690990
2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 107435837
3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid
CID 120606496
3-[ethyl-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoyl]amino]propanoic acid
CID 120516640
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]-N'-hydroxypropanimidamide
CID 107328384
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 39385586) is 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is POHLTEPJAIIPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9-7-10(2)13(11(3)8-9)19(17,18)14(4)6-5-12(15)16/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 39385586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).