(4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate

C29H30F3N3O9S — CID 149253390

About (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate

(4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 149253390) has the molecular formula C29H30F3N3O9S and a molecular weight of 653.63 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 149253390
• Molecular Formula: C29H30F3N3O9S
• Molecular Weight: 653.63 g/mol
• Exact Mass: 653.17
• IUPAC Name: (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2cccc(C(F)(F)F)c2)C1SCCC(=O)OCC
• InChI: InChI=1S/C29H30F3N3O9S/c1-4-42-23(37)12-13-45-27-24(33-22(36)16-43-21-7-5-6-19(14-21)29(30,31)32)26(38)34(27)25(17(2)3)28(39)44-15-18-8-10-20(11-9-18)35(40)41/h5-11,14,24-25,27H,2,4,12-13,15-16H2,1,3H3,(H,33,36)
• InChIKey: RXRFGFYGQANDGJ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate (CID 149253390) is (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2cccc(C(F)(F)F)c2)C1SCCC(=O)OCC.

What is the InChIKey of (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is RXRFGFYGQANDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O9S/c1-4-42-23(37)12-13-45-27-24(33-22(36)16-43-21-7-5-6-19(14-21)29(30,31)32)26(38)34(27)25(17(2)3)28(39)44-15-18-8-10-20(11-9-18)35(40)41/h5-11,14,24-25,27H,2,4,12-13,15-16H2,1,3H3,(H,33,36).

What are the key properties of (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate?

(4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 653.63 g/mol, XLogP of 4.02, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 149253390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).