[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C28H30N2O8 — CID 121463649

About [(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121463649) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is [(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121463649
• Molecular Formula: C28H30N2O8
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.20
• IUPAC Name: [(2S)-1-hydroxy-1,1-diphenylpropan-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(O)(c2ccccc2)c2ccccc2)c1OCOC(C)=O
• InChI: InChI=1S/C28H30N2O8/c1-18(30-26(32)24-25(37-17-36-20(3)31)23(35-4)15-16-29-24)27(33)38-19(2)28(34,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,18-19,34H,17H2,1-4H3,(H,30,32)/t18-,19-/m0/s1
• InChIKey: SWBQMYAKVWJDGZ-OALUTQOASA-N
• XLogP: 2.98
• TPSA: 133.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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 [(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121463649) is [(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

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

The canonical SMILES for [(2S)-1-hydroxy-1,1-diphenylpropan-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(O)(c2ccccc2)c2ccccc2)c1OCOC(C)=O.

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

The InChIKey is SWBQMYAKVWJDGZ-OALUTQOASA-N. The full InChI is InChI=1S/C28H30N2O8/c1-18(30-26(32)24-25(37-17-36-20(3)31)23(35-4)15-16-29-24)27(33)38-19(2)28(34,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,18-19,34H,17H2,1-4H3,(H,30,32)/t18-,19-/m0/s1.

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

[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 522.55 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121463649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).