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

C23H34N2O8 — CID 121466374

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

[(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121466374) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is [(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121466374
• Molecular Formula: C23H34N2O8
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.23
• IUPAC Name: [(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-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)C(C)C)c1OCOC(C)=O
• InChI: InChI=1S/C23H34N2O8/c1-13(2)20(30-11-17-7-8-17)15(4)33-23(28)14(3)25-22(27)19-21(32-12-31-16(5)26)18(29-6)9-10-24-19/h9-10,13-15,17,20H,7-8,11-12H2,1-6H3,(H,25,27)/t14-,15-,20+/m0/s1
• InChIKey: QXBGABIUYMWVHD-AUSJPIAWSA-N
• XLogP: 2.49
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	2.49
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 [(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121466374) is [(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

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

The canonical SMILES for [(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-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)C(C)C)c1OCOC(C)=O.

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

The InChIKey is QXBGABIUYMWVHD-AUSJPIAWSA-N. The full InChI is InChI=1S/C23H34N2O8/c1-13(2)20(30-11-17-7-8-17)15(4)33-23(28)14(3)25-22(27)19-21(32-12-31-16(5)26)18(29-6)9-10-24-19/h9-10,13-15,17,20H,7-8,11-12H2,1-6H3,(H,25,27)/t14-,15-,20+/m0/s1.

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

[(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 466.53 g/mol, XLogP of 2.49, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121466374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).