2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C20H22N8O11S2 — CID 57043774

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 57043774) has the molecular formula C20H22N8O11S2 and a molecular weight of 614.58 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 57043774
• Molecular Formula: C20H22N8O11S2
• Molecular Weight: 614.58 g/mol
• Exact Mass: 614.08
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)NNC(=O)c2cccc(O)c2O)C1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C20H22N8O11S2/c1-20(2,17(34)35)39-25-12(10-7-40-18(21)23-10)15(32)22-9-6-28(16(9)33)19(36)26-41(37,38)27-24-14(31)8-4-3-5-11(29)13(8)30/h3-5,7,9,27,29-30H,6H2,1-2H3,(H2,21,23)(H,22,32)(H,24,31)(H,26,36)(H,34,35)/t9-/m0/s1
• InChIKey: XODVEBCVCPAENR-VIFPVBQESA-N
• XLogP: -2.06
• TPSA: 292.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.58
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 57043774) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

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

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)NNC(=O)c2cccc(O)c2O)C1=O)c1csc(N)n1)C(=O)O.

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

The InChIKey is XODVEBCVCPAENR-VIFPVBQESA-N. The full InChI is InChI=1S/C20H22N8O11S2/c1-20(2,17(34)35)39-25-12(10-7-40-18(21)23-10)15(32)22-9-6-28(16(9)33)19(36)26-41(37,38)27-24-14(31)8-4-3-5-11(29)13(8)30/h3-5,7,9,27,29-30H,6H2,1-2H3,(H2,21,23)(H,22,32)(H,24,31)(H,26,36)(H,34,35)/t9-/m0/s1.

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

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 614.58 g/mol, XLogP of -2.06, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(2,3-dihydroxybenzoyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 57043774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).