2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid

C18H24N4O9S — CID 172962084

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid (PubChem CID 172962084) has the molecular formula C18H24N4O9S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid
• PubChem CID: 172962084
• Molecular Formula: C18H24N4O9S
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.13
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid
• SMILES: CC(=O)C(CO)ON1C(=O)[C@@H](CC(=O)/C(=N\OC(CO)C(=O)O)c2csc(N)n2)C1(C)C
• InChI: InChI=1S/C18H24N4O9S/c1-8(25)12(5-23)31-22-15(27)9(18(22,2)3)4-11(26)14(10-7-32-17(19)20-10)21-30-13(6-24)16(28)29/h7,9,12-13,23-24H,4-6H2,1-3H3,(H2,19,20)(H,28,29)/b21-14-/t9-,12?,13?/m1/s1
• InChIKey: MDMFIQIWAQRUKM-KGBDJGFSSA-N
• XLogP: -1.03
• TPSA: 201.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid (CID 172962084) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid is CC(=O)C(CO)ON1C(=O)[C@@H](CC(=O)/C(=N\OC(CO)C(=O)O)c2csc(N)n2)C1(C)C.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid?

The InChIKey is MDMFIQIWAQRUKM-KGBDJGFSSA-N. The full InChI is InChI=1S/C18H24N4O9S/c1-8(25)12(5-23)31-22-15(27)9(18(22,2)3)4-11(26)14(10-7-32-17(19)20-10)21-30-13(6-24)16(28)29/h7,9,12-13,23-24H,4-6H2,1-3H3,(H2,19,20)(H,28,29)/b21-14-/t9-,12?,13?/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid has a molecular weight of 472.48 g/mol, XLogP of -1.03, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid is sourced from PubChem (CID 172962084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).