2-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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

C16H21N9O8S2 — CID 123418296

About 2-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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 123418296) has the molecular formula C16H21N9O8S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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: 123418296
• Molecular Formula: C16H21N9O8S2
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.10
• IUPAC Name: 2-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1Cn1cnc(CN)n1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C16H21N9O8S2/c1-16(2,14(28)29)33-23-10(7-5-34-15(18)20-7)12(26)21-11-8(25(13(11)27)35(30,31)32)4-24-6-19-9(3-17)22-24/h5-6,8,11H,3-4,17H2,1-2H3,(H2,18,20)(H,21,26)(H,28,29)(H,30,31,32)
• InChIKey: CEOBFFLDGGDYRK-UHFFFAOYSA-N
• XLogP: -2.44
• TPSA: 258.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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 123418296) is 2-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1Cn1cnc(CN)n1)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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 CEOBFFLDGGDYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9O8S2/c1-16(2,14(28)29)33-23-10(7-5-34-15(18)20-7)12(26)21-11-8(25(13(11)27)35(30,31)32)4-24-6-19-9(3-17)22-24/h5-6,8,11H,3-4,17H2,1-2H3,(H2,18,20)(H,21,26)(H,28,29)(H,30,31,32).

What are the key properties of 2-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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 531.53 g/mol, XLogP of -2.44, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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 123418296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).