2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H27N3O8S — CID 70528707

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

2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70528707) has the molecular formula C21H27N3O8S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70528707
• Molecular Formula: C21H27N3O8S
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.15
• IUPAC Name: 2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCOC(=O)OCCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(N)c3ccc(O)cc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C21H27N3O8S/c1-4-30-20(29)32-10-9-31-19(28)15-21(2,3)33-18-14(17(27)24(15)18)23-16(26)13(22)11-5-7-12(25)8-6-11/h5-8,13-15,18,25H,4,9-10,22H2,1-3H3,(H,23,26)/t13?,14-,15+,18-/m1/s1
• InChIKey: KJFPFSKBZYNFKN-KRWWSPQJSA-N
• XLogP: 0.66
• TPSA: 157.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70528707) is 2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for 2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=O)OCCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(N)c3ccc(O)cc3)[C@H]2SC1(C)C.

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

The InChIKey is KJFPFSKBZYNFKN-KRWWSPQJSA-N. The full InChI is InChI=1S/C21H27N3O8S/c1-4-30-20(29)32-10-9-31-19(28)15-21(2,3)33-18-14(17(27)24(15)18)23-16(26)13(22)11-5-7-12(25)8-6-11/h5-8,13-15,18,25H,4,9-10,22H2,1-3H3,(H,23,26)/t13?,14-,15+,18-/m1/s1.

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

2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70528707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).