[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C26H34N2O7 — CID 135199485

About [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 135199485) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 135199485
• Molecular Formula: C26H34N2O7
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.24
• IUPAC Name: [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-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(c2ccc(C)cc2)C(C)C)c1OCOC(C)=O
• InChI: InChI=1S/C26H34N2O7/c1-15(2)22(20-10-8-16(3)9-11-20)18(5)35-26(31)17(4)28-25(30)23-24(34-14-33-19(6)29)21(32-7)12-13-27-23/h8-13,15,17-18,22H,14H2,1-7H3,(H,28,30)/t17-,18-,22?/m0/s1
• InChIKey: QVWSGPNIAVRHPQ-KJMDXERQSA-N
• XLogP: 3.79
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 135199485) is [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-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(c2ccc(C)cc2)C(C)C)c1OCOC(C)=O.

What is the InChIKey of [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is QVWSGPNIAVRHPQ-KJMDXERQSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-15(2)22(20-10-8-16(3)9-11-20)18(5)35-26(31)17(4)28-25(30)23-24(34-14-33-19(6)29)21(32-7)12-13-27-23/h8-13,15,17-18,22H,14H2,1-7H3,(H,28,30)/t17-,18-,22?/m0/s1.

What are the key properties of [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 486.57 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 135199485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).