2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

C18H22N6O9S2 — CID 172927536

About 2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172927536) has the molecular formula C18H22N6O9S2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172927536
• Molecular Formula: C18H22N6O9S2
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.09
• IUPAC Name: 2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cc1cc(CN)on1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C18H22N6O9S2/c1-18(2,16(27)28)33-23-14(11-7-34-17(20)21-11)13(25)5-10-12(24(15(10)26)35(29,30)31)4-8-3-9(6-19)32-22-8/h3,7,10,12H,4-6,19H2,1-2H3,(H2,20,21)(H,27,28)(H,29,30,31)/b23-14-/t10-,12+/m0/s1
• InChIKey: XZKBNWFUSZVHAD-FDKHINFVSA-N
• XLogP: -0.41
• TPSA: 241.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172927536) is 2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

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

The canonical SMILES for 2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cc1cc(CN)on1)c1csc(N)n1)C(=O)O.

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

The InChIKey is XZKBNWFUSZVHAD-FDKHINFVSA-N. The full InChI is InChI=1S/C18H22N6O9S2/c1-18(2,16(27)28)33-23-14(11-7-34-17(20)21-11)13(25)5-10-12(24(15(10)26)35(29,30)31)4-8-3-9(6-19)32-22-8/h3,7,10,12H,4-6,19H2,1-2H3,(H2,20,21)(H,27,28)(H,29,30,31)/b23-14-/t10-,12+/m0/s1.

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

2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 530.54 g/mol, XLogP of -0.41, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172927536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).