2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid

C19H14F2N2O6 — CID 22669075

About 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid

2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid (PubChem CID 22669075) has the molecular formula C19H14F2N2O6 and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid
• PubChem CID: 22669075
• Molecular Formula: C19H14F2N2O6
• Molecular Weight: 404.33 g/mol
• Exact Mass: 404.08
• IUPAC Name: 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid
• SMILES: NC(Cc1ccc(Oc2ccc(/C=C3\OC(=O)NC3=O)cc2)c(F)c1F)C(=O)O
• InChI: InChI=1S/C19H14F2N2O6/c20-15-10(8-12(22)18(25)26)3-6-13(16(15)21)28-11-4-1-9(2-5-11)7-14-17(24)23-19(27)29-14/h1-7,12H,8,22H2,(H,25,26)(H,23,24,27)/b14-7-
• InChIKey: AZQWPPHHHRHWSZ-AUWJEWJLSA-N
• XLogP: 2.32
• TPSA: 127.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.33
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid (CID 22669075) is 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid is NC(Cc1ccc(Oc2ccc(/C=C3\OC(=O)NC3=O)cc2)c(F)c1F)C(=O)O.

What is the InChIKey of 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid?

The InChIKey is AZQWPPHHHRHWSZ-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H14F2N2O6/c20-15-10(8-12(22)18(25)26)3-6-13(16(15)21)28-11-4-1-9(2-5-11)7-14-17(24)23-19(27)29-14/h1-7,12H,8,22H2,(H,25,26)(H,23,24,27)/b14-7-.

What are the key properties of 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid?

2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid has a molecular weight of 404.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid is sourced from PubChem (CID 22669075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).