benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H24N2O5S — CID 70566665

About benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70566665) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70566665
• Molecular Formula: C23H24N2O5S
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.14
• IUPAC Name: benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2C(NC(=O)OCc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H24N2O5S/c1-23(2)18(21(27)29-13-15-9-5-3-6-10-15)25-19(26)17(20(25)31-23)24-22(28)30-14-16-11-7-4-8-12-16/h3-12,17-18,20H,13-14H2,1-2H3,(H,24,28)/t17?,18-,20+/m0/s1
• InChIKey: GCPKAEHQEYIOOG-AQCCAAQSSA-N
• XLogP: 3.09
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70566665) is benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2C(NC(=O)OCc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1.

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

The InChIKey is GCPKAEHQEYIOOG-AQCCAAQSSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-23(2)18(21(27)29-13-15-9-5-3-6-10-15)25-19(26)17(20(25)31-23)24-22(28)30-14-16-11-7-4-8-12-16/h3-12,17-18,20H,13-14H2,1-2H3,(H,24,28)/t17?,18-,20+/m0/s1.

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

benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70566665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).