methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate

C20H28N4O11 — CID 11420639

About methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 11420639) has the molecular formula C20H28N4O11 and a molecular weight of 500.46 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 11420639
• Molecular Formula: C20H28N4O11
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.18
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OCCOC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C20H28N4O11/c1-10(25)22-17-14(23-24-21)8-15(20(29)30-5)35-19(17)18(32-7-6-31-11(2)26)16(34-13(4)28)9-33-12(3)27/h8,14,16-19H,6-7,9H2,1-5H3,(H,22,25)/t14-,16+,17+,18+,19+/m0/s1
• InChIKey: FYDLJQARFWNEBP-AIHBUXEESA-N
• XLogP: 0.07
• TPSA: 201.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 11420639) is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OCCOC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is FYDLJQARFWNEBP-AIHBUXEESA-N. The full InChI is InChI=1S/C20H28N4O11/c1-10(25)22-17-14(23-24-21)8-15(20(29)30-5)35-19(17)18(32-7-6-31-11(2)26)16(34-13(4)28)9-33-12(3)27/h8,14,16-19H,6-7,9H2,1-5H3,(H,22,25)/t14-,16+,17+,18+,19+/m0/s1.

What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 500.46 g/mol, XLogP of 0.07, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11420639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).