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

C22H21FN2O6 — CID 118113228

IUPAC2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(C(CO)c2ccc(-c3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C22H21FN2O6/c23-16-7-5-14(6-8-16)13-1-3-15(4-2-13)17(12-26)25-10-9-18(27)20(22(25)31)21(30)24-11-19(28)29/h1-8,17,26-27H,9-12H2,(H,24,30)(H,28,29)
InChIKeyGLKKZTMWFGAIMY-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.77
Rot. Bonds7

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

2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118113228) has the molecular formula C22H21FN2O6 and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118113228
Molecular FormulaC22H21FN2O6
Molecular Weight428.42 g/mol
Exact Mass428.14
IUPAC Name2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(C(CO)c2ccc(-c3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C22H21FN2O6/c23-16-7-5-14(6-8-16)13-1-3-15(4-2-13)17(12-26)25-10-9-18(27)20(22(25)31)21(30)24-11-19(28)29/h1-8,17,26-27H,9-12H2,(H,24,30)(H,28,29)
InChIKeyGLKKZTMWFGAIMY-UHFFFAOYSA-N
XLogP1.77
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-Hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118113294
2-[[4-Hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
CID 118176775
2-[[8-Hydroxy-6-oxo-5-[(4-phenylphenyl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176780
2-[[4-Hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176782
2-[[4-Hydroxy-2-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176787
2-[[6-(4-Fluorophenyl)-5-hydroxy-3-oxo-2-[(4-phenylphenyl)methyl]pyridazine-4-carbonyl]amino]acetic acid
CID 54739157
(R)-1-(3,4-difluorobenzyl)-N-(2-hydroxy-1-phenylethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 59362730
2-[[1-[(4-Fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 67519714
2-[[5-Ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 67519825
2-[[6-Ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 67519926
2-[[1-[(4-Fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 67520107
(2S)-2-[[6-ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 69472304

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118113228) is 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(C(CO)c2ccc(-c3ccc(F)cc3)cc2)C1=O.
What is the InChIKey of 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is GLKKZTMWFGAIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O6/c23-16-7-5-14(6-8-16)13-1-3-15(4-2-13)17(12-26)25-10-9-18(27)20(22(25)31)21(30)24-11-19(28)29/h1-8,17,26-27H,9-12H2,(H,24,30)(H,28,29).
What are the key properties of 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 428.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-[4-(4-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118113228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).