3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid

C15H19N2O7PS2 — CID 88805618

About 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid

3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid (PubChem CID 88805618) has the molecular formula C15H19N2O7PS2 and a molecular weight of 434.43 g/mol. Its IUPAC name is 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid
• PubChem CID: 88805618
• Molecular Formula: C15H19N2O7PS2
• Molecular Weight: 434.43 g/mol
• Exact Mass: 434.04
• IUPAC Name: 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid
• SMILES: COP(=O)(O)C1N2C(=O)C(NC(=O)C(C(=O)O)c3ccsc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C15H19N2O7PS2/c1-15(2)14(25(22,23)24-3)17-11(19)9(12(17)27-15)16-10(18)8(13(20)21)7-4-5-26-6-7/h4-6,8-9,12,14H,1-3H3,(H,16,18)(H,20,21)(H,22,23)/t8?,9?,12-,14?/m1/s1
• InChIKey: KTTJYLMVOIOZIM-QIPZMYBGSA-N
• XLogP: 1.25
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.43
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid?

The IUPAC name of 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid (CID 88805618) is 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid.

What is the SMILES notation for 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid?

The canonical SMILES for 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid is COP(=O)(O)C1N2C(=O)C(NC(=O)C(C(=O)O)c3ccsc3)[C@H]2SC1(C)C.

What is the InChIKey of 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid?

The InChIKey is KTTJYLMVOIOZIM-QIPZMYBGSA-N. The full InChI is InChI=1S/C15H19N2O7PS2/c1-15(2)14(25(22,23)24-3)17-11(19)9(12(17)27-15)16-10(18)8(13(20)21)7-4-5-26-6-7/h4-6,8-9,12,14H,1-3H3,(H,16,18)(H,20,21)(H,22,23)/t8?,9?,12-,14?/m1/s1.

What are the key properties of 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid?

3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid has a molecular weight of 434.43 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 88805618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).