methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate

C25H29NO11 — CID 146276688

About methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate

methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate (PubChem CID 146276688) has the molecular formula C25H29NO11 and a molecular weight of 519.50 g/mol. Its IUPAC name is methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate
• PubChem CID: 146276688
• Molecular Formula: C25H29NO11
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.17
• IUPAC Name: methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate
• SMILES: C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)NC)C(=O)OC)OC(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H29NO11/c1-7-24(37-17(4)29)19(36-21(35-16(3)28)20(24)34-15(2)27)14-33-25(22(30)26-5,23(31)32-6)13-18-11-9-8-10-12-18/h1,8-12,19-21H,13-14H2,2-6H3,(H,26,30)/t19-,20+,21?,24-,25?/m1/s1
• InChIKey: ZGNCYWDLEPMSFW-OFYOEXEISA-N
• XLogP: 0.06
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate?

The IUPAC name of methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate (CID 146276688) is methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate.

What is the SMILES notation for methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate?

The canonical SMILES for methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate is C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)NC)C(=O)OC)OC(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate?

The InChIKey is ZGNCYWDLEPMSFW-OFYOEXEISA-N. The full InChI is InChI=1S/C25H29NO11/c1-7-24(37-17(4)29)19(36-21(35-16(3)28)20(24)34-15(2)27)14-33-25(22(30)26-5,23(31)32-6)13-18-11-9-8-10-12-18/h1,8-12,19-21H,13-14H2,2-6H3,(H,26,30)/t19-,20+,21?,24-,25?/m1/s1.

What are the key properties of methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate?

methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate has a molecular weight of 519.50 g/mol, XLogP of 0.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate is sourced from PubChem (CID 146276688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).