(6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H23N3O9S — CID 56982710

About (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56982710) has the molecular formula C17H23N3O9S and a molecular weight of 445.45 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56982710
• Molecular Formula: C17H23N3O9S
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.12
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)(OC(=O)CNC(=O)OC(C)(C)C)[C@H]2SC1
• InChI: InChI=1S/C17H23N3O9S/c1-8(21)27-6-9-7-30-14-17(18,13(25)20(14)11(9)12(23)24)28-10(22)5-19-15(26)29-16(2,3)4/h14H,5-7,18H2,1-4H3,(H,19,26)(H,23,24)/t14-,17?/m1/s1
• InChIKey: AQXPJMHDDZYJAX-XPCCGILXSA-N
• XLogP: -0.47
• TPSA: 174.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56982710) is (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)(OC(=O)CNC(=O)OC(C)(C)C)[C@H]2SC1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AQXPJMHDDZYJAX-XPCCGILXSA-N. The full InChI is InChI=1S/C17H23N3O9S/c1-8(21)27-6-9-7-30-14-17(18,13(25)20(14)11(9)12(23)24)28-10(22)5-19-15(26)29-16(2,3)4/h14H,5-7,18H2,1-4H3,(H,19,26)(H,23,24)/t14-,17?/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 445.45 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56982710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).