[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C29H32N2O8 — CID 121462687

About [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462687) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121462687
• Molecular Formula: C29H32N2O8
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(Cc2ccccc2)[C@H](C)Oc2ccccc2)c1OCOC(C)=O
• InChI: InChI=1S/C29H32N2O8/c1-19(31-28(33)26-27(37-18-36-21(3)32)24(35-4)15-16-30-26)29(34)39-25(17-22-11-7-5-8-12-22)20(2)38-23-13-9-6-10-14-23/h5-16,19-20,25H,17-18H2,1-4H3,(H,31,33)/t19-,20-,25?/m0/s1
• InChIKey: QVBZPZMZJYOZRM-QGGGIAGFSA-N
• XLogP: 3.73
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	3.73
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 [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462687) is [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(Cc2ccccc2)[C@H](C)Oc2ccccc2)c1OCOC(C)=O.

What is the InChIKey of [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is QVBZPZMZJYOZRM-QGGGIAGFSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-19(31-28(33)26-27(37-18-36-21(3)32)24(35-4)15-16-30-26)29(34)39-25(17-22-11-7-5-8-12-22)20(2)38-23-13-9-6-10-14-23/h5-16,19-20,25H,17-18H2,1-4H3,(H,31,33)/t19-,20-,25?/m0/s1.

What are the key properties of [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 536.58 g/mol, XLogP of 3.73, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).