3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid

C14H13NO4 — CID 103973243

IUPAC3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
SMILESCOC(=O)C(Cc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C14H13NO4/c1-19-14(18)11(13(16)17)8-9-6-7-15-12-5-3-2-4-10(9)12/h2-7,11H,8H2,1H3,(H,16,17)
InChIKeyZLJZRMLBSPGOAA-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.65
Rot. Bonds4

About 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid

3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid (PubChem CID 103973243) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
PubChem CID103973243
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
SMILESCOC(=O)C(Cc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C14H13NO4/c1-19-14(18)11(13(16)17)8-9-6-7-15-12-5-3-2-4-10(9)12/h2-7,11H,8H2,1H3,(H,16,17)
InChIKeyZLJZRMLBSPGOAA-UHFFFAOYSA-N
XLogP1.65
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-methyl-4-quinolin-4-ylbutanoate
CID 171618052
methyl 2-(quinolin-4-ylmethylamino)propanoate
CID 55251614
2-phenyl-3-quinolin-4-ylpropanoic acid
CID 79422879
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
methyl (2S)-2-amino-2-quinolin-4-ylacetate;hydrochloride
CID 171217015
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 107773149
4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid
CID 170256566
(2S)-2-(3-quinolin-4-ylpropanoylamino)propanoic acid
CID 119943149
4-(2-ethylbutyl)quinoline
CID 143495355
2,3-dimethyl-4-quinolin-4-ylbutan-1-amine
CID 81015009
5-methoxy-2-(quinolin-4-ylamino)pentanoic acid
CID 81078422

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid?
The IUPAC name of 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid (CID 103973243) is 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid.
What is the SMILES notation for 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid?
The canonical SMILES for 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid is COC(=O)C(Cc1ccnc2ccccc12)C(=O)O.
What is the InChIKey of 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid?
The InChIKey is ZLJZRMLBSPGOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-19-14(18)11(13(16)17)8-9-6-7-15-12-5-3-2-4-10(9)12/h2-7,11H,8H2,1H3,(H,16,17).
What are the key properties of 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid?
3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid is sourced from PubChem (CID 103973243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).