3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid

C12H15NO5 — CID 103973248

IUPAC3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cc(OC)cc(C)n1)C(=O)O
InChIInChI=1S/C12H15NO5/c1-7-4-9(17-2)5-8(13-7)6-10(11(14)15)12(16)18-3/h4-5,10H,6H2,1-3H3,(H,14,15)
InChIKeySIQFQBVFGGJHAN-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.81
Rot. Bonds5

About 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid

3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid (PubChem CID 103973248) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid
PubChem CID103973248
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cc(OC)cc(C)n1)C(=O)O
InChIInChI=1S/C12H15NO5/c1-7-4-9(17-2)5-8(13-7)6-10(11(14)15)12(16)18-3/h4-5,10H,6H2,1-3H3,(H,14,15)
InChIKeySIQFQBVFGGJHAN-UHFFFAOYSA-N
XLogP0.81
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-methylbutanoic acid
CID 82893724
2-formamido-3-(4-methoxy-6-methyl-2-pyridinyl)propanoic acid
CID 82893469
6-amino-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]hexanoic acid
CID 113440529
methyl 2-bromo-3-[(4-methoxy-6-methyl-2-pyridinyl)methylamino]propanoate
CID 103492304
2-cyclopentyl-3-(4-methoxy-6-methyl-2-pyridinyl)propanoic acid
CID 112569186
2-[(4-methoxy-6-methyl-2-pyridinyl)methylamino]acetic acid
CID 82893407
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid
CID 103973317
2-[(4-methoxy-6-methyl-2-pyridinyl)methyl-methylamino]butanoic acid
CID 82892879
(4-methoxy-6-methyl-2-pyridinyl)methylhydrazine
CID 82893343
(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774545
O-[(4-methoxy-6-methyl-2-pyridinyl)methyl]hydroxylamine
CID 82893104
ethyl 4-[(4-methoxy-6-methyl-2-pyridinyl)methylamino]butanoate
CID 82893296

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid (CID 103973248) is 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid is COC(=O)C(Cc1cc(OC)cc(C)n1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid?
The InChIKey is SIQFQBVFGGJHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7-4-9(17-2)5-8(13-7)6-10(11(14)15)12(16)18-3/h4-5,10H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid?
3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 103973248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).