3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid

C17H20N2O4S — CID 167973521

IUPAC3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
SMILESCc1cccc(CN(CCC(=O)O)S(=O)(=O)c2cncc(C)c2)c1
InChIInChI=1S/C17H20N2O4S/c1-13-4-3-5-15(8-13)12-19(7-6-17(20)21)24(22,23)16-9-14(2)10-18-11-16/h3-5,8-11H,6-7,12H2,1-2H3,(H,20,21)
InChIKeyIYRGNNITEDPISW-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.36
Rot. Bonds7

About 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid

3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid (PubChem CID 167973521) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
PubChem CID167973521
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
SMILESCc1cccc(CN(CCC(=O)O)S(=O)(=O)c2cncc(C)c2)c1
InChIInChI=1S/C17H20N2O4S/c1-13-4-3-5-15(8-13)12-19(7-6-17(20)21)24(22,23)16-9-14(2)10-18-11-16/h3-5,8-11H,6-7,12H2,1-2H3,(H,20,21)
InChIKeyIYRGNNITEDPISW-UHFFFAOYSA-N
XLogP2.36
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167944542
3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
CID 160829148
N-benzyl-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 175361860
2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 167989374
3-[(3-fluorophenyl)methyl-(4-methylfuran-2-yl)sulfonylamino]propanoic acid
CID 167817757
N-methyl-2-[(3-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetamide
CID 170380760
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
2-[ethyl-[(3-methylphenyl)methyl]sulfamoyl]acetic acid
CID 60951415
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
CID 167750051
2-[benzyl-[(5-methoxy-3-pyridinyl)sulfonyl]amino]acetic acid
CID 146131927
2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid?
The IUPAC name of 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid (CID 167973521) is 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid is Cc1cccc(CN(CCC(=O)O)S(=O)(=O)c2cncc(C)c2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid?
The InChIKey is IYRGNNITEDPISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-13-4-3-5-15(8-13)12-19(7-6-17(20)21)24(22,23)16-9-14(2)10-18-11-16/h3-5,8-11H,6-7,12H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid?
3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 167973521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).