2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C14H20N5O8PS — CID 11744416

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-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,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 11744416) has the molecular formula C14H20N5O8PS and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-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,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 11744416
• Molecular Formula: C14H20N5O8PS
• Molecular Weight: 449.38 g/mol
• Exact Mass: 449.08
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: COP(=O)(O)N1C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)[C@H]1C
• InChI: InChI=1S/C14H20N5O8PS/c1-6-8(11(21)19(6)28(24,25)26-4)17-10(20)9(7-5-29-13(15)16-7)18-27-14(2,3)12(22)23/h5-6,8H,1-4H3,(H2,15,16)(H,17,20)(H,22,23)(H,24,25)/b18-9-/t6-,8-/m1/s1
• InChIKey: PUIODJSRIZNXRR-VLAFNVHMSA-N
• XLogP: -0.23
• TPSA: 193.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.38
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-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,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 11744416) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-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,3R)-1-[hydroxy(methoxy)phosphoryl]-2-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,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is COP(=O)(O)N1C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)[C@H]1C.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is PUIODJSRIZNXRR-VLAFNVHMSA-N. The full InChI is InChI=1S/C14H20N5O8PS/c1-6-8(11(21)19(6)28(24,25)26-4)17-10(20)9(7-5-29-13(15)16-7)18-27-14(2,3)12(22)23/h5-6,8H,1-4H3,(H2,15,16)(H,17,20)(H,22,23)(H,24,25)/b18-9-/t6-,8-/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-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,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 449.38 g/mol, XLogP of -0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 11744416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).