3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid

C17H16N2O9 — CID 19869068

IUPAC3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid
SMILESO=C1CCC(C(=O)ON2OCC(NC(=O)C(C(=O)O)c3ccccc3)C2=O)O1
InChIInChI=1S/C17H16N2O9/c20-12-7-6-11(27-12)17(25)28-19-15(22)10(8-26-19)18-14(21)13(16(23)24)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,18,21)(H,23,24)
InChIKeyFTSORMHQCUNSCY-UHFFFAOYSA-N
MW392.32 g/mol
LogP-0.72
Rot. Bonds6

About 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid

3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid (PubChem CID 19869068) has the molecular formula C17H16N2O9 and a molecular weight of 392.32 g/mol. Its IUPAC name is 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid
PubChem CID19869068
Molecular FormulaC17H16N2O9
Molecular Weight392.32 g/mol
Exact Mass392.09
IUPAC Name3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid
SMILESO=C1CCC(C(=O)ON2OCC(NC(=O)C(C(=O)O)c3ccccc3)C2=O)O1
InChIInChI=1S/C17H16N2O9/c20-12-7-6-11(27-12)17(25)28-19-15(22)10(8-26-19)18-14(21)13(16(23)24)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,18,21)(H,23,24)
InChIKeyFTSORMHQCUNSCY-UHFFFAOYSA-N
XLogP-0.72
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid (CID 19869068) is 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid is O=C1CCC(C(=O)ON2OCC(NC(=O)C(C(=O)O)c3ccccc3)C2=O)O1.
What is the InChIKey of 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid?
The InChIKey is FTSORMHQCUNSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O9/c20-12-7-6-11(27-12)17(25)28-19-15(22)10(8-26-19)18-14(21)13(16(23)24)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,18,21)(H,23,24).
What are the key properties of 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid?
3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid has a molecular weight of 392.32 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 19869068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).