2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C17H22N6O11S2 — CID 118393945

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 118393945) has the molecular formula C17H22N6O11S2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 118393945
• Molecular Formula: C17H22N6O11S2
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.08
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)[C@H]1CN1CC(CO)OC1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C17H22N6O11S2/c1-17(2,14(27)28)34-21-10(8-6-35-15(18)19-8)12(25)20-11-9(23(13(11)26)36(30,31)32)4-22-3-7(5-24)33-16(22)29/h6-7,9,11,24H,3-5H2,1-2H3,(H2,18,19)(H,20,25)(H,27,28)(H,30,31,32)/b21-10-/t7?,9-,11?/m0/s1
• InChIKey: PMHXNEZUOMSDOU-LXHRHLOFSA-N
• XLogP: -2.38
• TPSA: 251.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 118393945) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)[C@H]1CN1CC(CO)OC1=O)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is PMHXNEZUOMSDOU-LXHRHLOFSA-N. The full InChI is InChI=1S/C17H22N6O11S2/c1-17(2,14(27)28)34-21-10(8-6-35-15(18)19-8)12(25)20-11-9(23(13(11)26)36(30,31)32)4-22-3-7(5-24)33-16(22)29/h6-7,9,11,24H,3-5H2,1-2H3,(H2,18,19)(H,20,25)(H,27,28)(H,30,31,32)/b21-10-/t7?,9-,11?/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 550.53 g/mol, XLogP of -2.38, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 118393945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).