2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H31N3O8S — CID 22794571

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22794571) has the molecular formula C24H31N3O8S and a molecular weight of 521.59 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 22794571
• Molecular Formula: C24H31N3O8S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(N)Cc3ccc4c(c3)OCO4)[C@H]2SC1(C)C
• InChI: InChI=1S/C24H31N3O8S/c1-23(2,3)22(31)35-11-34-21(30)17-24(4,5)36-20-16(19(29)27(17)20)26-18(28)13(25)8-12-6-7-14-15(9-12)33-10-32-14/h6-7,9,13,16-17,20H,8,10-11,25H2,1-5H3,(H,26,28)/t13?,16-,17+,20-/m1/s1
• InChIKey: DLUALMJHUVRNCE-XDQHQWTQSA-N
• XLogP: 0.92
• TPSA: 146.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22794571) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(N)Cc3ccc4c(c3)OCO4)[C@H]2SC1(C)C.

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

The InChIKey is DLUALMJHUVRNCE-XDQHQWTQSA-N. The full InChI is InChI=1S/C24H31N3O8S/c1-23(2,3)22(31)35-11-34-21(30)17-24(4,5)36-20-16(19(29)27(17)20)26-18(28)13(25)8-12-6-7-14-15(9-12)33-10-32-14/h6-7,9,13,16-17,20H,8,10-11,25H2,1-5H3,(H,26,28)/t13?,16-,17+,20-/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22794571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).