tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate

C24H34N4O9 — CID 89084278

About tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate

tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate (PubChem CID 89084278) has the molecular formula C24H34N4O9 and a molecular weight of 522.56 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate
• PubChem CID: 89084278
• Molecular Formula: C24H34N4O9
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.23
• IUPAC Name: tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate
• SMILES: COc1ccc(COCC2O[C@@H](N=[N+]=[N-])C(NC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C24H34N4O9/c1-14(29)26-20-22(35-15(2)30)21(34-13-19(31)37-24(3,4)5)18(36-23(20)27-28-25)12-33-11-16-7-9-17(32-6)10-8-16/h7-10,18,20-23H,11-13H2,1-6H3,(H,26,29)/t18?,20?,21-,22-,23-/m1/s1
• InChIKey: GGZHWHFKTVFCIF-UNWXKSQRSA-N
• XLogP: 2.41
• TPSA: 167.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate?

The IUPAC name of tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate (CID 89084278) is tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate.

What is the SMILES notation for tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate?

The canonical SMILES for tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate is COc1ccc(COCC2O[C@@H](N=[N+]=[N-])C(NC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate?

The InChIKey is GGZHWHFKTVFCIF-UNWXKSQRSA-N. The full InChI is InChI=1S/C24H34N4O9/c1-14(29)26-20-22(35-15(2)30)21(34-13-19(31)37-24(3,4)5)18(36-23(20)27-28-25)12-33-11-16-7-9-17(32-6)10-8-16/h7-10,18,20-23H,11-13H2,1-6H3,(H,26,29)/t18?,20?,21-,22-,23-/m1/s1.

What are the key properties of tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate?

tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate has a molecular weight of 522.56 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate is sourced from PubChem (CID 89084278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).