methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C19H25N3O10 — CID 71315059

About methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 71315059) has the molecular formula C19H25N3O10 and a molecular weight of 455.42 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 71315059
• Molecular Formula: C19H25N3O10
• Molecular Weight: 455.42 g/mol
• Exact Mass: 455.15
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: COC(=O)C1=C[C@H](NC#N)[C@@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C19H25N3O10/c1-9(23)22-16-13(21-8-20)6-14(19(27)28-5)32-18(16)17(31-12(4)26)15(30-11(3)25)7-29-10(2)24/h6,13,15-18,21H,7H2,1-5H3,(H,22,23)/t13-,15+,16+,17-,18+/m0/s1
• InChIKey: UDLJDHWFIOYHGL-IREHDKGXSA-N
• XLogP: -1.19
• TPSA: 179.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.42
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 71315059) is methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

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

The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](NC#N)[C@@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

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

The InChIKey is UDLJDHWFIOYHGL-IREHDKGXSA-N. The full InChI is InChI=1S/C19H25N3O10/c1-9(23)22-16-13(21-8-20)6-14(19(27)28-5)32-18(16)17(31-12(4)26)15(30-11(3)25)7-29-10(2)24/h6,13,15-18,21H,7H2,1-5H3,(H,22,23)/t13-,15+,16+,17-,18+/m0/s1.

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

methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 455.42 g/mol, XLogP of -1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 71315059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).