[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C26H35FN2O6 — CID 121462850

About [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462850) has the molecular formula C26H35FN2O6 and a molecular weight of 490.57 g/mol. Its IUPAC name is [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121462850
• Molecular Formula: C26H35FN2O6
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.25
• IUPAC Name: [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(COCCC(C)C)Cc2ccc(F)cc2)c1O
• InChI: InChI=1S/C26H35FN2O6/c1-16(2)11-13-34-15-20(14-19-6-8-21(27)9-7-19)18(4)35-26(32)17(3)29-25(31)23-24(30)22(33-5)10-12-28-23/h6-10,12,16-18,20,30H,11,13-15H2,1-5H3,(H,29,31)/t17-,18-,20?/m0/s1
• InChIKey: PTINUFWCHYTEDM-IJXZTRCJSA-N
• XLogP: 3.91
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462850) is [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(COCCC(C)C)Cc2ccc(F)cc2)c1O.

What is the InChIKey of [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is PTINUFWCHYTEDM-IJXZTRCJSA-N. The full InChI is InChI=1S/C26H35FN2O6/c1-16(2)11-13-34-15-20(14-19-6-8-21(27)9-7-19)18(4)35-26(32)17(3)29-25(31)23-24(30)22(33-5)10-12-28-23/h6-10,12,16-18,20,30H,11,13-15H2,1-5H3,(H,29,31)/t17-,18-,20?/m0/s1.

What are the key properties of [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 490.57 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).