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

C23H24N2O6 — CID 73051913

IUPAC2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)cc1C
InChIInChI=1S/C23H24N2O6/c1-14-3-6-18(11-15(14)2)31-17-7-4-16(5-8-17)13-25-10-9-19(26)21(23(25)30)22(29)24-12-20(27)28/h3-8,11,26H,9-10,12-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyQQUZNYYNOTYQQP-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.84
Rot. Bonds7

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

2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 73051913) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID73051913
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)cc1C
InChIInChI=1S/C23H24N2O6/c1-14-3-6-18(11-15(14)2)31-17-7-4-16(5-8-17)13-25-10-9-19(26)21(23(25)30)22(29)24-12-20(27)28/h3-8,11,26H,9-10,12-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyQQUZNYYNOTYQQP-UHFFFAOYSA-N
XLogP2.84
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 73051913) is 2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is Cc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)cc1C.
What is the InChIKey of 2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is QQUZNYYNOTYQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-14-3-6-18(11-15(14)2)31-17-7-4-16(5-8-17)13-25-10-9-19(26)21(23(25)30)22(29)24-12-20(27)28/h3-8,11,26H,9-10,12-13H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 424.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 73051913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).