tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate

C29H32N2O6 — CID 138474890

About tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate

tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate (PubChem CID 138474890) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate
• PubChem CID: 138474890
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@H](C=O)N1C(=O)C(N2C(=O)OCC2c2ccccc2)C1/C=C/c1ccccc1
• InChI: InChI=1S/C29H32N2O6/c1-29(2,3)37-25(33)17-15-22(18-32)30-23(16-14-20-10-6-4-7-11-20)26(27(30)34)31-24(19-36-28(31)35)21-12-8-5-9-13-21/h4-14,16,18,22-24,26H,15,17,19H2,1-3H3/b16-14+/t22-,23?,24?,26?/m0/s1
• InChIKey: UMAUDPSJKCZEBT-ZLYUXNNSSA-N
• XLogP: 4.16
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate?

The IUPAC name of tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate (CID 138474890) is tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate.

What is the SMILES notation for tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate?

The canonical SMILES for tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate is CC(C)(C)OC(=O)CC[C@@H](C=O)N1C(=O)C(N2C(=O)OCC2c2ccccc2)C1/C=C/c1ccccc1.

What is the InChIKey of tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate?

The InChIKey is UMAUDPSJKCZEBT-ZLYUXNNSSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-29(2,3)37-25(33)17-15-22(18-32)30-23(16-14-20-10-6-4-7-11-20)26(27(30)34)31-24(19-36-28(31)35)21-12-8-5-9-13-21/h4-14,16,18,22-24,26H,15,17,19H2,1-3H3/b16-14+/t22-,23?,24?,26?/m0/s1.

What are the key properties of tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate?

tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate has a molecular weight of 504.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate is sourced from PubChem (CID 138474890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).