(2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H25N4O9PS — CID 54163358

About (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54163358) has the molecular formula C19H25N4O9PS and a molecular weight of 516.47 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54163358
• Molecular Formula: C19H25N4O9PS
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.11
• IUPAC Name: (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCOP(=O)(O)NC(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
• InChI: InChI=1S/C19H25N4O9PS/c1-4-32-33(30,31)22-18(29)21-11(9-5-7-10(24)8-6-9)14(25)20-12-15(26)23-13(17(27)28)19(2,3)34-16(12)23/h5-8,11-13,16,24H,4H2,1-3H3,(H,20,25)(H,27,28)(H3,21,22,29,30,31)/t11?,12-,13+,16-/m1/s1
• InChIKey: OPYRBCJXSRIBNG-XQERAMJGSA-N
• XLogP: 0.50
• TPSA: 194.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54163358) is (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOP(=O)(O)NC(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1.

What is the InChIKey of (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is OPYRBCJXSRIBNG-XQERAMJGSA-N. The full InChI is InChI=1S/C19H25N4O9PS/c1-4-32-33(30,31)22-18(29)21-11(9-5-7-10(24)8-6-9)14(25)20-12-15(26)23-13(17(27)28)19(2,3)34-16(12)23/h5-8,11-13,16,24H,4H2,1-3H3,(H,20,25)(H,27,28)(H3,21,22,29,30,31)/t11?,12-,13+,16-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 516.47 g/mol, XLogP of 0.50, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54163358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).