2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C15H19N5O10S2 — CID 88627480

About 2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-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,3R)-2-(acetyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 88627480) has the molecular formula C15H19N5O10S2 and a molecular weight of 493.48 g/mol. Its IUPAC name is 2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-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,3R)-2-(acetyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 88627480
• Molecular Formula: C15H19N5O10S2
• Molecular Weight: 493.48 g/mol
• Exact Mass: 493.06
• IUPAC Name: 2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(=O)OC[C@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C15H19N5O10S2/c1-6(21)29-4-8-10(12(23)20(8)32(26,27)28)18-11(22)9(7-5-31-14(16)17-7)19-30-15(2,3)13(24)25/h5,8,10H,4H2,1-3H3,(H2,16,17)(H,18,22)(H,24,25)(H,26,27,28)/t8-,10+/m0/s1
• InChIKey: KNEKCFAMQKUFGN-WCBMZHEXSA-N
• XLogP: -1.63
• TPSA: 227.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,3R)-2-(acetyloxymethyl)-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,3R)-2-(acetyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 88627480) is 2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-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,3R)-2-(acetyloxymethyl)-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,3R)-2-(acetyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(=O)OC[C@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of 2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-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 KNEKCFAMQKUFGN-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H19N5O10S2/c1-6(21)29-4-8-10(12(23)20(8)32(26,27)28)18-11(22)9(7-5-31-14(16)17-7)19-30-15(2,3)13(24)25/h5,8,10H,4H2,1-3H3,(H2,16,17)(H,18,22)(H,24,25)(H,26,27,28)/t8-,10+/m0/s1.

What are the key properties of 2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-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,3R)-2-(acetyloxymethyl)-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 493.48 g/mol, XLogP of -1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-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 88627480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).