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

C24H28N6O13S2 — CID 172927474

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]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-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172927474) has the molecular formula C24H28N6O13S2 and a molecular weight of 672.65 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]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-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172927474
• Molecular Formula: C24H28N6O13S2
• Molecular Weight: 672.65 g/mol
• Exact Mass: 672.12
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: C[C@H](CC(=O)c1cc(=O)c(O)cn1O)C(=O)NC[C@@H]1[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C24H28N6O13S2/c1-10(4-15(31)13-6-16(32)18(34)8-29(13)39)20(35)26-7-14-11(21(36)30(14)45(40,41)42)5-17(33)19(12-9-44-23(25)27-12)28-43-24(2,3)22(37)38/h6,8-11,14,34,39H,4-5,7H2,1-3H3,(H2,25,27)(H,26,35)(H,37,38)(H,40,41,42)/b28-19-/t10-,11+,14-/m1/s1
• InChIKey: JHASJFVYGJXISC-CUNOKFGCSA-N
• XLogP: -0.97
• TPSA: 298.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]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-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172927474) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]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-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]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-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is C[C@H](CC(=O)c1cc(=O)c(O)cn1O)C(=O)NC[C@@H]1[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

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

The InChIKey is JHASJFVYGJXISC-CUNOKFGCSA-N. The full InChI is InChI=1S/C24H28N6O13S2/c1-10(4-15(31)13-6-16(32)18(34)8-29(13)39)20(35)26-7-14-11(21(36)30(14)45(40,41)42)5-17(33)19(12-9-44-23(25)27-12)28-43-24(2,3)22(37)38/h6,8-11,14,34,39H,4-5,7H2,1-3H3,(H2,25,27)(H,26,35)(H,37,38)(H,40,41,42)/b28-19-/t10-,11+,14-/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]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-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 672.65 g/mol, XLogP of -0.97, 14 rotatable bonds, 6 hydrogen bond donors, and 16 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-[[[(2R)-4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methyl-4-oxobutanoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172927474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).