3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid

C16H20N2O4S — CID 136533052

IUPAC3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid
SMILESCc1ccc2cccc(S(=O)(=O)NCC(C(=O)O)C(C)C)c2n1
InChIInChI=1S/C16H20N2O4S/c1-10(2)13(16(19)20)9-17-23(21,22)14-6-4-5-12-8-7-11(3)18-15(12)14/h4-8,10,13,17H,9H2,1-3H3,(H,19,20)
InChIKeyLIAGIBUACCFPPP-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.18
Rot. Bonds6

About 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid

3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid (PubChem CID 136533052) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid
PubChem CID136533052
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid
SMILESCc1ccc2cccc(S(=O)(=O)NCC(C(=O)O)C(C)C)c2n1
InChIInChI=1S/C16H20N2O4S/c1-10(2)13(16(19)20)9-17-23(21,22)14-6-4-5-12-8-7-11(3)18-15(12)14/h4-8,10,13,17H,9H2,1-3H3,(H,19,20)
InChIKeyLIAGIBUACCFPPP-UHFFFAOYSA-N
XLogP2.18
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid (CID 136533052) is 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid is Cc1ccc2cccc(S(=O)(=O)NCC(C(=O)O)C(C)C)c2n1.
What is the InChIKey of 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid?
The InChIKey is LIAGIBUACCFPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-10(2)13(16(19)20)9-17-23(21,22)14-6-4-5-12-8-7-11(3)18-15(12)14/h4-8,10,13,17H,9H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid?
3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid is sourced from PubChem (CID 136533052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).