2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C21H24N8O10S — CID 88534060

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 88534060) has the molecular formula C21H24N8O10S and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 88534060
• Molecular Formula: C21H24N8O10S
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.13
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N[C@@H]1CNC(=O)C(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C21H24N8O10S/c1-21(2,19(36)37)39-28-14(10-7-40-20(22)26-10)16(33)27-13-9(25-15(13)32)5-24-18(35)17(34)23-4-8-3-11(30)12(31)6-29(8)38/h3,6-7,9,13,31,38H,4-5H2,1-2H3,(H2,22,26)(H,23,34)(H,24,35)(H,25,32)(H,27,33)(H,36,37)/b28-14-/t9-,13+/m1/s1
• InChIKey: KFUSGCMGCLZRNG-JICHOJJISA-N
• XLogP: -3.17
• TPSA: 276.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 88534060) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N[C@@H]1CNC(=O)C(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is KFUSGCMGCLZRNG-JICHOJJISA-N. The full InChI is InChI=1S/C21H24N8O10S/c1-21(2,19(36)37)39-28-14(10-7-40-20(22)26-10)16(33)27-13-9(25-15(13)32)5-24-18(35)17(34)23-4-8-3-11(30)12(31)6-29(8)38/h3,6-7,9,13,31,38H,4-5H2,1-2H3,(H2,22,26)(H,23,34)(H,24,35)(H,25,32)(H,27,33)(H,36,37)/b28-14-/t9-,13+/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 580.54 g/mol, XLogP of -3.17, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 88534060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).