[3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H30N2O6S — CID 102601856

About [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 102601856) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 102601856
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)C(=O)OCc1cccc(OC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1
• InChI: InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24+/m0/s1
• InChIKey: MGKUHWMKIYHWOJ-WMTXJRDZSA-N
• XLogP: 3.08
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 102601856) is [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)C(=O)OCc1cccc(OC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1.

What is the InChIKey of [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is MGKUHWMKIYHWOJ-WMTXJRDZSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24+/m0/s1.

What are the key properties of [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

[3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylpropanoyloxymethyl)phenyl] (2R,5R,6S)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 102601856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).