(2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid

C23H23N3O10 — CID 70598736

About (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid

(2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid (PubChem CID 70598736) has the molecular formula C23H23N3O10 and a molecular weight of 501.45 g/mol. Its IUPAC name is (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid
• PubChem CID: 70598736
• Molecular Formula: C23H23N3O10
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.14
• IUPAC Name: (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid
• SMILES: CC(O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H](NC(=O)COc2ccccc2)[C@@H]1C(=O)O
• InChI: InChI=1S/C23H23N3O10/c1-13(27)19(23(32)36-11-14-7-9-15(10-8-14)26(33)34)25-20(22(30)31)18(21(25)29)24-17(28)12-35-16-5-3-2-4-6-16/h2-10,13,18-20,27H,11-12H2,1H3,(H,24,28)(H,30,31)/t13?,18-,19?,20-/m1/s1
• InChIKey: SXKXQLYRFYWRNP-TVNWGBCFSA-N
• XLogP: 0.25
• TPSA: 185.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid?

The IUPAC name of (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid (CID 70598736) is (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid.

What is the SMILES notation for (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid?

The canonical SMILES for (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid is CC(O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H](NC(=O)COc2ccccc2)[C@@H]1C(=O)O.

What is the InChIKey of (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid?

The InChIKey is SXKXQLYRFYWRNP-TVNWGBCFSA-N. The full InChI is InChI=1S/C23H23N3O10/c1-13(27)19(23(32)36-11-14-7-9-15(10-8-14)26(33)34)25-20(22(30)31)18(21(25)29)24-17(28)12-35-16-5-3-2-4-6-16/h2-10,13,18-20,27H,11-12H2,1H3,(H,24,28)(H,30,31)/t13?,18-,19?,20-/m1/s1.

What are the key properties of (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid?

(2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid has a molecular weight of 501.45 g/mol, XLogP of 0.25, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid is sourced from PubChem (CID 70598736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).