2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid

C14H15NO3S — CID 79240694

IUPAC2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid
SMILESCC(CS(=O)Cc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO3S/c1-10(14(16)17)8-19(18)9-11-6-7-15-13-5-3-2-4-12(11)13/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyHFGNOYQPLBIJMJ-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.20
Rot. Bonds5

About 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid

2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid (PubChem CID 79240694) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid
PubChem CID79240694
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid
SMILESCC(CS(=O)Cc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO3S/c1-10(14(16)17)8-19(18)9-11-6-7-15-13-5-3-2-4-12(11)13/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyHFGNOYQPLBIJMJ-UHFFFAOYSA-N
XLogP2.20
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(quinolin-4-ylmethylsulfinyl)butan-2-amine
CID 81194007
2-methyl-3-(quinolin-4-ylamino)propanoic acid
CID 62676263
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651149
2-quinolin-4-ylpropanoic acid
CID 127018626
2-phenyl-3-quinolin-4-ylpropanoic acid
CID 79422879
3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
CID 103973243
(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 107773149
2-[2-methylpropyl(quinolin-4-ylmethyl)amino]acetic acid
CID 65063950
(2S)-2-(3-quinolin-4-ylpropanoylamino)propanoic acid
CID 119943149
1-[(2-methylquinolin-4-yl)methylsulfinyl]propan-2-amine
CID 81189782
1-quinolin-4-ylbutan-2-one
CID 15695851
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid (CID 79240694) is 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid is CC(CS(=O)Cc1ccnc2ccccc12)C(=O)O.
What is the InChIKey of 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid?
The InChIKey is HFGNOYQPLBIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-10(14(16)17)8-19(18)9-11-6-7-15-13-5-3-2-4-12(11)13/h2-7,10H,8-9H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid?
2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid has a molecular weight of 277.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 79240694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).