3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid

C13H19NO4S — CID 122069208

IUPAC3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid
SMILESCc1ccc(CS(=O)(=O)N(C)CCC(=O)O)cc1C
InChIInChI=1S/C13H19NO4S/c1-10-4-5-12(8-11(10)2)9-19(17,18)14(3)7-6-13(15)16/h4-5,8H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyURHQTALLMGKFRM-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.54
Rot. Bonds6

About 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid

3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid (PubChem CID 122069208) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid
PubChem CID122069208
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid
SMILESCc1ccc(CS(=O)(=O)N(C)CCC(=O)O)cc1C
InChIInChI=1S/C13H19NO4S/c1-10-4-5-12(8-11(10)2)9-19(17,18)14(3)7-6-13(15)16/h4-5,8H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyURHQTALLMGKFRM-UHFFFAOYSA-N
XLogP1.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122018759
3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid
CID 115376567
1,2-dimethyl-4-(methylsulfonylmethyl)benzene
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3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
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CID 67679767
2-[[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid
CID 60657051
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 120782419
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
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3-[2-(3,4-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 117042251
4-(3,4-dimethylphenyl)-N-[2-[methyl(phenyl)sulfamoyl]ethyl]butanamide
CID 110626723
3-[methyl-[(4-methyl-1H-pyrazol-5-yl)sulfamoyl]amino]propanoic acid
CID 104617625
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CID 122068003

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid (CID 122069208) is 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid is Cc1ccc(CS(=O)(=O)N(C)CCC(=O)O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid?
The InChIKey is URHQTALLMGKFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10-4-5-12(8-11(10)2)9-19(17,18)14(3)7-6-13(15)16/h4-5,8H,6-7,9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid?
3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 122069208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).