2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid

C11H16N2O4S — CID 82321956

IUPAC2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid
SMILESCc1ccnc(N(CC(C)C(=O)O)S(C)(=O)=O)c1
InChIInChI=1S/C11H16N2O4S/c1-8-4-5-12-10(6-8)13(18(3,16)17)7-9(2)11(14)15/h4-6,9H,7H2,1-3H3,(H,14,15)
InChIKeyPZKDTZATXQHAFU-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.88
Rot. Bonds5

About 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid

2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid (PubChem CID 82321956) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid
PubChem CID82321956
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid
SMILESCc1ccnc(N(CC(C)C(=O)O)S(C)(=O)=O)c1
InChIInChI=1S/C11H16N2O4S/c1-8-4-5-12-10(6-8)13(18(3,16)17)7-9(2)11(14)15/h4-6,9H,7H2,1-3H3,(H,14,15)
InChIKeyPZKDTZATXQHAFU-UHFFFAOYSA-N
XLogP0.88
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid (CID 82321956) is 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid is Cc1ccnc(N(CC(C)C(=O)O)S(C)(=O)=O)c1.
What is the InChIKey of 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid?
The InChIKey is PZKDTZATXQHAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-8-4-5-12-10(6-8)13(18(3,16)17)7-9(2)11(14)15/h4-6,9H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid?
2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid is sourced from PubChem (CID 82321956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).