2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid

C24H26N2O7S3 — CID 88706298

About 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid

2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid (PubChem CID 88706298) has the molecular formula C24H26N2O7S3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
• PubChem CID: 88706298
• Molecular Formula: C24H26N2O7S3
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.09
• IUPAC Name: 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
• SMILES: CS[C@@]1(NC(=O)C(c2ccccc2)S(=O)(=O)O)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21
• InChI: InChI=1S/C24H26N2O7S3/c1-23(2)18(20(28)33-14-15-10-6-4-7-11-15)26-21(29)24(34-3,22(26)35-23)25-19(27)17(36(30,31)32)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,25,27)(H,30,31,32)/t17?,18-,22+,24-/m0/s1
• InChIKey: BLUKDJLQLASDAE-IZFQDSLASA-N
• XLogP: 2.60
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

The IUPAC name of 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid (CID 88706298) is 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid.

What is the SMILES notation for 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

The canonical SMILES for 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid is CS[C@@]1(NC(=O)C(c2ccccc2)S(=O)(=O)O)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21.

What is the InChIKey of 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

The InChIKey is BLUKDJLQLASDAE-IZFQDSLASA-N. The full InChI is InChI=1S/C24H26N2O7S3/c1-23(2)18(20(28)33-14-15-10-6-4-7-11-15)26-21(29)24(34-3,22(26)35-23)25-19(27)17(36(30,31)32)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,25,27)(H,30,31,32)/t17?,18-,22+,24-/m0/s1.

What are the key properties of 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid has a molecular weight of 550.68 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid is sourced from PubChem (CID 88706298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).