2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C23H25N3O6 — CID 72737642

IUPAC2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCC(C)c1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)cc1
InChIInChI=1S/C23H25N3O6/c1-14(2)16-4-6-17(7-5-16)32-19-8-3-15(11-24-19)13-26-10-9-18(27)21(23(26)31)22(30)25-12-20(28)29/h3-8,11,14,27H,9-10,12-13H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyKKYALXLCAJCKGY-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.74
Rot. Bonds8

About 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 72737642) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID72737642
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCC(C)c1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)cc1
InChIInChI=1S/C23H25N3O6/c1-14(2)16-4-6-17(7-5-16)32-19-8-3-15(11-24-19)13-26-10-9-18(27)21(23(26)31)22(30)25-12-20(28)29/h3-8,11,14,27H,9-10,12-13H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyKKYALXLCAJCKGY-UHFFFAOYSA-N
XLogP2.74
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 72737642) is 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is CC(C)c1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)cc1.
What is the InChIKey of 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is KKYALXLCAJCKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-14(2)16-4-6-17(7-5-16)32-19-8-3-15(11-24-19)13-26-10-9-18(27)21(23(26)31)22(30)25-12-20(28)29/h3-8,11,14,27H,9-10,12-13H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 439.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-6-oxo-1-[[6-(4-propan-2-ylphenoxy)-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 72737642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).