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

C14H17N5O10S2 — CID 86740445

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 86740445) has the molecular formula C14H17N5O10S2 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 86740445
• Molecular Formula: C14H17N5O10S2
• Molecular Weight: 479.45 g/mol
• Exact Mass: 479.04
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: COC(=O)[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/C14H17N5O10S2/c1-14(2,12(23)24)29-18-6(5-4-30-13(15)16-5)9(20)17-7-8(11(22)28-3)19(10(7)21)31(25,26)27/h4,7-8H,1-3H3,(H2,15,16)(H,17,20)(H,23,24)(H,25,26,27)/t7-,8-/m0/s1
• InChIKey: KYZRQLQVVOAHTH-YUMQZZPRSA-N
• XLogP: -2.02
• TPSA: 227.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	-2.02
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-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 86740445) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is COC(=O)[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-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is KYZRQLQVVOAHTH-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H17N5O10S2/c1-14(2,12(23)24)29-18-6(5-4-30-13(15)16-5)9(20)17-7-8(11(22)28-3)19(10(7)21)31(25,26)27/h4,7-8H,1-3H3,(H2,15,16)(H,17,20)(H,23,24)(H,25,26,27)/t7-,8-/m0/s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 479.45 g/mol, XLogP of -2.02, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 86740445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).