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

C17H21N7O8S2 — CID 172974983

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

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172974983) has the molecular formula C17H21N7O8S2 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172974983
• Molecular Formula: C17H21N7O8S2
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.09
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: Cc1cn(C[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nn1
• InChI: InChI=1S/C17H21N7O8S2/c1-8-5-23(22-20-8)6-11-9(14(26)24(11)34(29,30)31)4-12(25)13(10-7-33-16(18)19-10)21-32-17(2,3)15(27)28/h5,7,9,11H,4,6H2,1-3H3,(H2,18,19)(H,27,28)(H,29,30,31)/b21-13-/t9-,11+/m0/s1
• InChIKey: VEJBSNVNTOYUIL-PHBSXFFFSA-N
• XLogP: -0.50
• TPSA: 220.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	3
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)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172974983) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

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

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is Cc1cn(C[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nn1.

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

The InChIKey is VEJBSNVNTOYUIL-PHBSXFFFSA-N. The full InChI is InChI=1S/C17H21N7O8S2/c1-8-5-23(22-20-8)6-11-9(14(26)24(11)34(29,30)31)4-12(25)13(10-7-33-16(18)19-10)21-32-17(2,3)15(27)28/h5,7,9,11H,4,6H2,1-3H3,(H2,18,19)(H,27,28)(H,29,30,31)/b21-13-/t9-,11+/m0/s1.

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

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 515.53 g/mol, XLogP of -0.50, 10 rotatable bonds, 3 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)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172974983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).