[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C26H32N2O8 — CID 121462187

About [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462187) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121462187
• Molecular Formula: C26H32N2O8
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](OCC2CC2)c2ccccc2)c1OCOC(C)=O
• InChI: InChI=1S/C26H32N2O8/c1-16(28-25(30)22-24(35-15-34-18(3)29)21(32-4)12-13-27-22)26(31)36-17(2)23(33-14-19-10-11-19)20-8-6-5-7-9-20/h5-9,12-13,16-17,19,23H,10-11,14-15H2,1-4H3,(H,28,30)/t16-,17-,23-/m0/s1
• InChIKey: AQQSFLOLIFVEEG-QQMNAOGKSA-N
• XLogP: 3.21
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462187) is [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](OCC2CC2)c2ccccc2)c1OCOC(C)=O.

What is the InChIKey of [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is AQQSFLOLIFVEEG-QQMNAOGKSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-16(28-25(30)22-24(35-15-34-18(3)29)21(32-4)12-13-27-22)26(31)36-17(2)23(33-14-19-10-11-19)20-8-6-5-7-9-20/h5-9,12-13,16-17,19,23H,10-11,14-15H2,1-4H3,(H,28,30)/t16-,17-,23-/m0/s1.

What are the key properties of [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 500.55 g/mol, XLogP of 3.21, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).