benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

C29H29IN2O4 — CID 163884229

About benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (PubChem CID 163884229) has the molecular formula C29H29IN2O4 and a molecular weight of 596.47 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
• PubChem CID: 163884229
• Molecular Formula: C29H29IN2O4
• Molecular Weight: 596.47 g/mol
• Exact Mass: 596.12
• IUPAC Name: benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
• SMILES: C[C@@H](NC(=O)N1C(=O)[C@H](CCc2ccc(CI)cc2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H29IN2O4/c1-20(24-10-6-3-7-11-24)31-29(35)32-26(28(34)36-19-23-8-4-2-5-9-23)25(27(32)33)17-16-21-12-14-22(18-30)15-13-21/h2-15,20,25-26H,16-19H2,1H3,(H,31,35)/t20-,25-,26+/m1/s1
• InChIKey: PVYHMSPBFFDHBK-VANUSSGQSA-N
• XLogP: 5.60
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?

The IUPAC name of benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (CID 163884229) is benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.

What is the SMILES notation for benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?

The canonical SMILES for benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is C[C@@H](NC(=O)N1C(=O)[C@H](CCc2ccc(CI)cc2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1.

What is the InChIKey of benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?

The InChIKey is PVYHMSPBFFDHBK-VANUSSGQSA-N. The full InChI is InChI=1S/C29H29IN2O4/c1-20(24-10-6-3-7-11-24)31-29(35)32-26(28(34)36-19-23-8-4-2-5-9-23)25(27(32)33)17-16-21-12-14-22(18-30)15-13-21/h2-15,20,25-26H,16-19H2,1H3,(H,31,35)/t20-,25-,26+/m1/s1.

What are the key properties of benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?

benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate has a molecular weight of 596.47 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is sourced from PubChem (CID 163884229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).