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

C18H20N2O5S — CID 95401049

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

(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 95401049) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 95401049
• Molecular Formula: C18H20N2O5S
• Molecular Weight: 376.43 g/mol
• Exact Mass: 376.11
• IUPAC Name: (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(=O)[C@@H](C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H20N2O5S/c1-9(21)11(10-7-5-4-6-8-10)14(22)19-12-15(23)20-13(17(24)25)18(2,3)26-16(12)20/h4-8,11-13,16H,1-3H3,(H,19,22)(H,24,25)/t11-,12+,13+,16-/m1/s1
• InChIKey: STLFWKVWMFPGFQ-LMOYCYGVSA-N
• XLogP: 0.99
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.43
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 95401049) is (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)[C@@H](C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1.

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

The InChIKey is STLFWKVWMFPGFQ-LMOYCYGVSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-9(21)11(10-7-5-4-6-8-10)14(22)19-12-15(23)20-13(17(24)25)18(2,3)26-16(12)20/h4-8,11-13,16H,1-3H3,(H,19,22)(H,24,25)/t11-,12+,13+,16-/m1/s1.

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

(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 95401049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).