(4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H25N3O8S — CID 22817423

About (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22817423) has the molecular formula C24H25N3O8S and a molecular weight of 515.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 22817423
• Molecular Formula: C24H25N3O8S
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.14
• IUPAC Name: (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: Cc1ccc(OCC(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)C(C)(C)S(=O)[C@@H]23)cc1
• InChI: InChI=1S/C24H25N3O8S/c1-14-4-10-17(11-5-14)34-13-18(28)25-19-21(29)26-20(24(2,3)36(33)22(19)26)23(30)35-12-15-6-8-16(9-7-15)27(31)32/h4-11,19-20,22H,12-13H2,1-3H3,(H,25,28)/t19?,20?,22-,36?/m0/s1
• InChIKey: DODYIIHGGSFGGQ-UVLOLOSBSA-N
• XLogP: 1.59
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22817423) is (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cc1ccc(OCC(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)C(C)(C)S(=O)[C@@H]23)cc1.

What is the InChIKey of (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is DODYIIHGGSFGGQ-UVLOLOSBSA-N. The full InChI is InChI=1S/C24H25N3O8S/c1-14-4-10-17(11-5-14)34-13-18(28)25-19-21(29)26-20(24(2,3)36(33)22(19)26)23(30)35-12-15-6-8-16(9-7-15)27(31)32/h4-11,19-20,22H,12-13H2,1-3H3,(H,25,28)/t19?,20?,22-,36?/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 515.54 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22817423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).