2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid

C₂₀H₂₀ClN₃O₆ — CID 118176976

About 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid

2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176976) has the molecular formula C₂₀H₂₀ClN₃O₆ and a molecular weight of 433.85 g/mol. Its IUPAC name is 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118176976
• Molecular Formula: C₂₀H₂₀ClN₃O₆
• Molecular Weight: 433.85 g/mol
• Exact Mass: 433.10
• IUPAC Name: 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
• SMILES: CC1(C)CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1cc(-c2ccc(Cl)cc2)no1
• InChI: InChI=1S/C20H20ClN3O6/c1-20(2)8-15(25)17(18(28)22-9-16(26)27)19(29)24(20)10-13-7-14(23-30-13)11-3-5-12(21)6-4-11/h3-7,25H,8-10H2,1-2H3,(H,22,28)(H,26,27)
• InChIKey: WRHMRLNAKJADCY-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.85
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (CID 118176976) is 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is CC1(C)CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1cc(-c2ccc(Cl)cc2)no1.

What is the InChIKey of 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?

The InChIKey is WRHMRLNAKJADCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6/c1-20(2)8-15(25)17(18(28)22-9-16(26)27)19(29)24(20)10-13-7-14(23-30-13)11-3-5-12(21)6-4-11/h3-7,25H,8-10H2,1-2H3,(H,22,28)(H,26,27).

What are the key properties of 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?

2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid has a molecular weight of 433.85 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118176976 — identifiers, structure, computed properties (public domain)

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