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]oxypropanoic acid

C18H24N4O8S — CID 172962083

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]oxypropanoic 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]oxypropanoic acid (PubChem CID 172962083) has the molecular formula C18H24N4O8S and a molecular weight of 456.48 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]oxypropanoic 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]oxypropanoic acid
• PubChem CID: 172962083
• Molecular Formula: C18H24N4O8S
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.13
• 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]oxypropanoic acid
• SMILES: CC(=O)C(CO)ON1C(=O)[C@@H](CC(=O)/C(=N\OC(C)C(=O)O)c2csc(N)n2)C1(C)C
• InChI: InChI=1S/C18H24N4O8S/c1-8(24)13(6-23)30-22-15(26)10(18(22,3)4)5-12(25)14(11-7-31-17(19)20-11)21-29-9(2)16(27)28/h7,9-10,13,23H,5-6H2,1-4H3,(H2,19,20)(H,27,28)/b21-14-/t9?,10-,13?/m1/s1
• InChIKey: KNUAYNBXNNSXMX-MTDJKOBQSA-N
• XLogP: -0.00
• TPSA: 181.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]oxypropanoic 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]oxypropanoic acid (CID 172962083) 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]oxypropanoic 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]oxypropanoic 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]oxypropanoic acid is CC(=O)C(CO)ON1C(=O)[C@@H](CC(=O)/C(=N\OC(C)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]oxypropanoic acid?

The InChIKey is KNUAYNBXNNSXMX-MTDJKOBQSA-N. The full InChI is InChI=1S/C18H24N4O8S/c1-8(24)13(6-23)30-22-15(26)10(18(22,3)4)5-12(25)14(11-7-31-17(19)20-11)21-29-9(2)16(27)28/h7,9-10,13,23H,5-6H2,1-4H3,(H2,19,20)(H,27,28)/b21-14-/t9?,10-,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]oxypropanoic 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]oxypropanoic acid has a molecular weight of 456.48 g/mol, XLogP of -0.00, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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]oxypropanoic acid is sourced from PubChem (CID 172962083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).