(2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H20N2O6S — CID 54047030

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

(2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54047030) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54047030
• Molecular Formula: C18H20N2O6S
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.10
• IUPAC Name: (2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COc1ccc(C(=O)NC2(C(C)=O)C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)cc1
• InChI: InChI=1S/C18H20N2O6S/c1-9(21)18(19-13(22)10-5-7-11(26-4)8-6-10)15(25)20-12(14(23)24)17(2,3)27-16(18)20/h5-8,12,16H,1-4H3,(H,19,22)(H,23,24)/t12-,16+,18?/m0/s1
• InChIKey: LQHKYDPCLWPYOU-NMZJCNHASA-N
• XLogP: 0.90
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54047030) is (2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccc(C(=O)NC2(C(C)=O)C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)cc1.

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

The InChIKey is LQHKYDPCLWPYOU-NMZJCNHASA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-9(21)18(19-13(22)10-5-7-11(26-4)8-6-10)15(25)20-12(14(23)24)17(2,3)27-16(18)20/h5-8,12,16H,1-4H3,(H,19,22)(H,23,24)/t12-,16+,18?/m0/s1.

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

(2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54047030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).