4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid

C27H26F3N3O6 — CID 66587176

IUPAC4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
SMILESCC=CC1C(N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1C(CC(=O)O)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N3O6/c1-2-7-19-23(33-21(15-39-26(33)38)17-9-4-3-5-10-17)25(37)32(19)20(13-22(34)35)24(36)31-14-16-8-6-11-18(12-16)27(28,29)30/h2-12,19-21,23H,13-15H2,1H3,(H,31,36)(H,34,35)/t19?,20?,21-,23?/m1/s1
InChIKeyHDOMRAURQNQZDL-FENBHTNASA-N
MW545.51 g/mol
LogP3.51
Rot. Bonds9

About 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid

4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid (PubChem CID 66587176) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
PubChem CID66587176
Molecular FormulaC27H26F3N3O6
Molecular Weight545.51 g/mol
Exact Mass545.18
IUPAC Name4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
SMILESCC=CC1C(N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1C(CC(=O)O)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N3O6/c1-2-7-19-23(33-21(15-39-26(33)38)17-9-4-3-5-10-17)25(37)32(19)20(13-22(34)35)24(36)31-14-16-8-6-11-18(12-16)27(28,29)30/h2-12,19-21,23H,13-15H2,1H3,(H,31,36)(H,34,35)/t19?,20?,21-,23?/m1/s1
InChIKeyHDOMRAURQNQZDL-FENBHTNASA-N
XLogP3.51
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid (CID 66587176) is 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid is CC=CC1C(N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1C(CC(=O)O)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The InChIKey is HDOMRAURQNQZDL-FENBHTNASA-N. The full InChI is InChI=1S/C27H26F3N3O6/c1-2-7-19-23(33-21(15-39-26(33)38)17-9-4-3-5-10-17)25(37)32(19)20(13-22(34)35)24(36)31-14-16-8-6-11-18(12-16)27(28,29)30/h2-12,19-21,23H,13-15H2,1H3,(H,31,36)(H,34,35)/t19?,20?,21-,23?/m1/s1.
What are the key properties of 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?
4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid has a molecular weight of 545.51 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 66587176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).