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

C18H26N2O10 — CID 10950050

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

methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10950050) has the molecular formula C18H26N2O10 and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 10950050
• Molecular Formula: C18H26N2O10
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.16
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: COC(=O)C1=C[C@H](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/C18H26N2O10/c1-8(21)20-15-12(19)6-13(18(25)26-5)30-17(15)16(29-11(4)24)14(28-10(3)23)7-27-9(2)22/h6,12,14-17H,7,19H2,1-5H3,(H,20,21)/t12-,14+,15+,16+,17+/m0/s1
• InChIKey: LWRWOGLOMFAFCK-IIHMKKKESA-N
• XLogP: -1.30
• TPSA: 169.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 10950050) is methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1S,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-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](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-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is LWRWOGLOMFAFCK-IIHMKKKESA-N. The full InChI is InChI=1S/C18H26N2O10/c1-8(21)20-15-12(19)6-13(18(25)26-5)30-17(15)16(29-11(4)24)14(28-10(3)23)7-27-9(2)22/h6,12,14-17H,7,19H2,1-5H3,(H,20,21)/t12-,14+,15+,16+,17+/m0/s1.

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

methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 430.41 g/mol, XLogP of -1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10950050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).