2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

C23H23N7O13S2 — CID 172954768

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172954768) has the molecular formula C23H23N7O13S2 and a molecular weight of 669.61 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172954768
• Molecular Formula: C23H23N7O13S2
• Molecular Weight: 669.61 g/mol
• Exact Mass: 669.08
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C23H23N7O13S2/c1-23(2,21(36)37)43-28-18(11-8-44-22(24)26-11)15(32)3-9-13(30(20(9)35)45(39,40)41)6-25-19(34)17-4-10(27-42-17)12-5-14(31)16(33)7-29(12)38/h4-5,7-9,13,33,38H,3,6H2,1-2H3,(H2,24,26)(H,25,34)(H,36,37)(H,39,40,41)/b28-18-/t9-,13+/m0/s1
• InChIKey: AVHPLFJAGYPVFX-VFGZLGFESA-N
• XLogP: -0.91
• TPSA: 307.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172954768) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is AVHPLFJAGYPVFX-VFGZLGFESA-N. The full InChI is InChI=1S/C23H23N7O13S2/c1-23(2,21(36)37)43-28-18(11-8-44-22(24)26-11)15(32)3-9-13(30(20(9)35)45(39,40)41)6-25-19(34)17-4-10(27-42-17)12-5-14(31)16(33)7-29(12)38/h4-5,7-9,13,33,38H,3,6H2,1-2H3,(H2,24,26)(H,25,34)(H,36,37)(H,39,40,41)/b28-18-/t9-,13+/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 669.61 g/mol, XLogP of -0.91, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172954768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).