2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid

C22H29NO6 — CID 167318522

IUPAC2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
SMILESCOCCN1C=CC=C(c2ccc(CC(OC(C)(C)C)(C(=O)O)C(=O)O)cc2)C1
InChIInChI=1S/C22H29NO6/c1-21(2,3)29-22(19(24)25,20(26)27)14-16-7-9-17(10-8-16)18-6-5-11-23(15-18)12-13-28-4/h5-11H,12-15H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyRCVPWICCEAAJAP-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.81
Rot. Bonds9

About 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid

2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid (PubChem CID 167318522) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
PubChem CID167318522
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
SMILESCOCCN1C=CC=C(c2ccc(CC(OC(C)(C)C)(C(=O)O)C(=O)O)cc2)C1
InChIInChI=1S/C22H29NO6/c1-21(2,3)29-22(19(24)25,20(26)27)14-16-7-9-17(10-8-16)18-6-5-11-23(15-18)12-13-28-4/h5-11H,12-15H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyRCVPWICCEAAJAP-UHFFFAOYSA-N
XLogP2.81
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
The IUPAC name of 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid (CID 167318522) is 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid.
What is the SMILES notation for 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
The canonical SMILES for 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid is COCCN1C=CC=C(c2ccc(CC(OC(C)(C)C)(C(=O)O)C(=O)O)cc2)C1.
What is the InChIKey of 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
The InChIKey is RCVPWICCEAAJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-21(2,3)29-22(19(24)25,20(26)27)14-16-7-9-17(10-8-16)18-6-5-11-23(15-18)12-13-28-4/h5-11H,12-15H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid has a molecular weight of 403.48 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid is sourced from PubChem (CID 167318522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).