2-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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

C16H20N8O8S2 — CID 154195832

About 2-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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-[[(2R,3S)-2-[(3-aminopyrazol-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 154195832) has the molecular formula C16H20N8O8S2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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-[[(2R,3S)-2-[(3-aminopyrazol-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: 154195832
• Molecular Formula: C16H20N8O8S2
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.08
• IUPAC Name: 2-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1ccc(N)n1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C16H20N8O8S2/c1-16(2,14(27)28)32-22-10(7-6-33-15(18)19-7)12(25)20-11-8(5-23-4-3-9(17)21-23)24(13(11)26)34(29,30)31/h3-4,6,8,11H,5H2,1-2H3,(H2,17,21)(H2,18,19)(H,20,25)(H,27,28)(H,29,30,31)/t8-,11+/m1/s1
• InChIKey: NCMOZQKSNIUMTD-KCJUWKMLSA-N
• XLogP: -1.71
• TPSA: 245.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	-1.71
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-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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-[[(2R,3S)-2-[(3-aminopyrazol-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 154195832) is 2-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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-[[(2R,3S)-2-[(3-aminopyrazol-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-[[(2R,3S)-2-[(3-aminopyrazol-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)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1ccc(N)n1)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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 NCMOZQKSNIUMTD-KCJUWKMLSA-N. The full InChI is InChI=1S/C16H20N8O8S2/c1-16(2,14(27)28)32-22-10(7-6-33-15(18)19-7)12(25)20-11-8(5-23-4-3-9(17)21-23)24(13(11)26)34(29,30)31/h3-4,6,8,11H,5H2,1-2H3,(H2,17,21)(H2,18,19)(H,20,25)(H,27,28)(H,29,30,31)/t8-,11+/m1/s1.

What are the key properties of 2-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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-[[(2R,3S)-2-[(3-aminopyrazol-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 516.52 g/mol, XLogP of -1.71, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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 154195832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).