(4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C28H30N4O10S — CID 22770318

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

(4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 22770318) has the molecular formula C28H30N4O10S and a molecular weight of 614.63 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
• PubChem CID: 22770318
• Molecular Formula: C28H30N4O10S
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.17
• IUPAC Name: (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
• SMILES: CCOC(=O)CCSC1C(NC(=O)Cc2ccccc2[N+](=O)[O-])C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(C)C
• InChI: InChI=1S/C28H30N4O10S/c1-4-41-23(34)13-14-43-27-24(29-22(33)15-19-7-5-6-8-21(19)32(39)40)26(35)30(27)25(17(2)3)28(36)42-16-18-9-11-20(12-10-18)31(37)38/h5-12,24,27H,4,13-16H2,1-3H3,(H,29,33)
• InChIKey: RWLAFEDIGAVTLB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 188.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?

The IUPAC name of (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 22770318) is (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

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

The canonical SMILES for (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is CCOC(=O)CCSC1C(NC(=O)Cc2ccccc2[N+](=O)[O-])C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(C)C.

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

The InChIKey is RWLAFEDIGAVTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O10S/c1-4-41-23(34)13-14-43-27-24(29-22(33)15-19-7-5-6-8-21(19)32(39)40)26(35)30(27)25(17(2)3)28(36)42-16-18-9-11-20(12-10-18)31(37)38/h5-12,24,27H,4,13-16H2,1-3H3,(H,29,33).

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

(4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 614.63 g/mol, XLogP of 3.42, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-3-[[2-(2-nitrophenyl)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 22770318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).