2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid

C21H24Cl2N2O6S — CID 22770349

About 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid

2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 22770349) has the molecular formula C21H24Cl2N2O6S and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
• PubChem CID: 22770349
• Molecular Formula: C21H24Cl2N2O6S
• Molecular Weight: 503.40 g/mol
• Exact Mass: 502.07
• IUPAC Name: 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
• SMILES: CCOC(=O)CCSC1C(NC(=O)Cc2cc(Cl)ccc2Cl)C(=O)N1C(C(=O)O)=C(C)C
• InChI: InChI=1S/C21H24Cl2N2O6S/c1-4-31-16(27)7-8-32-20-17(19(28)25(20)18(11(2)3)21(29)30)24-15(26)10-12-9-13(22)5-6-14(12)23/h5-6,9,17,20H,4,7-8,10H2,1-3H3,(H,24,26)(H,29,30)
• InChIKey: ZRVBUIPOQNTOAA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?

The IUPAC name of 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid (CID 22770349) is 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid.

What is the SMILES notation for 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?

The canonical SMILES for 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid is CCOC(=O)CCSC1C(NC(=O)Cc2cc(Cl)ccc2Cl)C(=O)N1C(C(=O)O)=C(C)C.

What is the InChIKey of 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?

The InChIKey is ZRVBUIPOQNTOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O6S/c1-4-31-16(27)7-8-32-20-17(19(28)25(20)18(11(2)3)21(29)30)24-15(26)10-12-9-13(22)5-6-14(12)23/h5-6,9,17,20H,4,7-8,10H2,1-3H3,(H,24,26)(H,29,30).

What are the key properties of 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?

2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 503.40 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 22770349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).