2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C14H18N6O6S2 — CID 154507331

About 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 154507331) has the molecular formula C14H18N6O6S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 154507331
• Molecular Formula: C14H18N6O6S2
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.07
• IUPAC Name: 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)NC1C(=O)NC1SCC(N)=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C14H18N6O6S2/c1-14(2,12(24)25)26-20-7(5-3-28-13(16)17-5)9(22)18-8-10(23)19-11(8)27-4-6(15)21/h3,8,11H,4H2,1-2H3,(H2,15,21)(H2,16,17)(H,18,22)(H,19,23)(H,24,25)
• InChIKey: QVLARBPAEWVISD-UHFFFAOYSA-N
• XLogP: -1.53
• TPSA: 199.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 154507331) is 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)NC1C(=O)NC1SCC(N)=O)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is QVLARBPAEWVISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O6S2/c1-14(2,12(24)25)26-20-7(5-3-28-13(16)17-5)9(22)18-8-10(23)19-11(8)27-4-6(15)21/h3,8,11H,4H2,1-2H3,(H2,15,21)(H2,16,17)(H,18,22)(H,19,23)(H,24,25).

What are the key properties of 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 430.47 g/mol, XLogP of -1.53, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 154507331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).