2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid

C21H25NO7 — CID 146282689

IUPAC2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
SMILESCOCn1cccc(-c2ccc(CC(OC(C)(C)C)(C(=O)O)C(=O)O)cc2)c1=O
InChIInChI=1S/C21H25NO7/c1-20(2,3)29-21(18(24)25,19(26)27)12-14-7-9-15(10-8-14)16-6-5-11-22(13-28-4)17(16)23/h5-11H,12-13H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyNSEKXIHCCCLEDR-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.38
Rot. Bonds8

About 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid

2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid (PubChem CID 146282689) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
PubChem CID146282689
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
SMILESCOCn1cccc(-c2ccc(CC(OC(C)(C)C)(C(=O)O)C(=O)O)cc2)c1=O
InChIInChI=1S/C21H25NO7/c1-20(2,3)29-21(18(24)25,19(26)27)12-14-7-9-15(10-8-14)16-6-5-11-22(13-28-4)17(16)23/h5-11H,12-13H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyNSEKXIHCCCLEDR-UHFFFAOYSA-N
XLogP2.38
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid
CID 135197357
2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
CID 167318522
1-(methoxymethyl)-3-methylpyridin-2-one
CID 14787164
2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid
CID 135194246
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid
CID 134344561
[1-(methoxymethyl)pyrrol-2-yl]methanol
CID 66400554
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid
CID 135182415
2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid
CID 148656745
ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate
CID 59769597
2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
CID 170340891

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
The IUPAC name of 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid (CID 146282689) is 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid.
What is the SMILES notation for 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
The canonical SMILES for 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid is COCn1cccc(-c2ccc(CC(OC(C)(C)C)(C(=O)O)C(=O)O)cc2)c1=O.
What is the InChIKey of 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
The InChIKey is NSEKXIHCCCLEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-20(2,3)29-21(18(24)25,19(26)27)12-14-7-9-15(10-8-14)16-6-5-11-22(13-28-4)17(16)23/h5-11H,12-13H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid has a molecular weight of 403.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid is sourced from PubChem (CID 146282689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).