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

C17H21N7O9S2 — CID 131733788

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

2-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 131733788) has the molecular formula C17H21N7O9S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 131733788
• Molecular Formula: C17H21N7O9S2
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.08
• IUPAC Name: 2-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cc1cc(CN)on1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C17H21N7O9S2/c1-17(2,15(27)28)33-23-11(9-6-34-16(19)20-9)13(25)21-12-10(24(14(12)26)35(29,30)31)4-7-3-8(5-18)32-22-7/h3,6,10,12H,4-5,18H2,1-2H3,(H2,19,20)(H,21,25)(H,27,28)(H,29,30,31)/b23-11+/t10-,12+/m1/s1
• InChIKey: LXHWOPFCARXXMI-SLQCGMGASA-N
• XLogP: -1.50
• TPSA: 253.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	-1.50
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-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 131733788) is 2-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-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-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(/C(=O)N[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-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is LXHWOPFCARXXMI-SLQCGMGASA-N. The full InChI is InChI=1S/C17H21N7O9S2/c1-17(2,15(27)28)33-23-11(9-6-34-16(19)20-9)13(25)21-12-10(24(14(12)26)35(29,30)31)4-7-3-8(5-18)32-22-7/h3,6,10,12H,4-5,18H2,1-2H3,(H2,19,20)(H,21,25)(H,27,28)(H,29,30,31)/b23-11+/t10-,12+/m1/s1.

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

2-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 531.53 g/mol, XLogP of -1.50, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[2-[[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 131733788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).