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

C15H20N10O8S2 — CID 139321723

About 2-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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 139321723) has the molecular formula C15H20N10O8S2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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: 139321723
• Molecular Formula: C15H20N10O8S2
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.09
• IUPAC Name: 2-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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)NC1C(=O)N(S(=O)(=O)O)C1Cn1nnnc1CN)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C15H20N10O8S2/c1-15(2,13(28)29)33-21-9(6-5-34-14(17)18-6)11(26)19-10-7(25(12(10)27)35(30,31)32)4-24-8(3-16)20-22-23-24/h5,7,10H,3-4,16H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)(H,30,31,32)/b21-9-
• InChIKey: LPHXMDFSHMOABK-NKVSQWTQSA-N
• XLogP: -3.05
• TPSA: 271.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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 139321723) is 2-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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)NC1C(=O)N(S(=O)(=O)O)C1Cn1nnnc1CN)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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 LPHXMDFSHMOABK-NKVSQWTQSA-N. The full InChI is InChI=1S/C15H20N10O8S2/c1-15(2,13(28)29)33-21-9(6-5-34-14(17)18-6)11(26)19-10-7(25(12(10)27)35(30,31)32)4-24-8(3-16)20-22-23-24/h5,7,10H,3-4,16H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)(H,30,31,32)/b21-9-.

What are the key properties of 2-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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 532.52 g/mol, XLogP of -3.05, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-1-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 139321723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).