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

C18H24N8O8S2 — CID 172981280

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4-(methylaminomethyl)triazol-2-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-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172981280) has the molecular formula C18H24N8O8S2 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4-(methylaminomethyl)triazol-2-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-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172981280
• Molecular Formula: C18H24N8O8S2
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.12
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CNCc1cnn(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)n1
• InChI: InChI=1S/C18H24N8O8S2/c1-18(2,16(29)30)34-24-14(11-8-35-17(19)22-11)13(27)4-10-12(26(15(10)28)36(31,32)33)7-25-21-6-9(23-25)5-20-3/h6,8,10,12,20H,4-5,7H2,1-3H3,(H2,19,22)(H,29,30)(H,31,32,33)/b24-14-/t10-,12+/m0/s1
• InChIKey: FPTQDRRBKGRTRV-NUTSFQSRSA-N
• XLogP: -1.09
• TPSA: 232.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-(methylaminomethyl)triazol-2-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-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172981280) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4-(methylaminomethyl)triazol-2-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-(methylaminomethyl)triazol-2-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-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is CNCc1cnn(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)n1.

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

The InChIKey is FPTQDRRBKGRTRV-NUTSFQSRSA-N. The full InChI is InChI=1S/C18H24N8O8S2/c1-18(2,16(29)30)34-24-14(11-8-35-17(19)22-11)13(27)4-10-12(26(15(10)28)36(31,32)33)7-25-21-6-9(23-25)5-20-3/h6,8,10,12,20H,4-5,7H2,1-3H3,(H2,19,22)(H,29,30)(H,31,32,33)/b24-14-/t10-,12+/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4-(methylaminomethyl)triazol-2-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-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 544.57 g/mol, XLogP of -1.09, 12 rotatable bonds, 4 hydrogen bond donors, and 14 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-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172981280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).