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

C28H30F2N2O6 — CID 121462849

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

[(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462849) has the molecular formula C28H30F2N2O6 and a molecular weight of 528.55 g/mol. Its IUPAC name is [(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121462849
• Molecular Formula: C28H30F2N2O6
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.21
• IUPAC Name: [(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]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@@H](COCc2ccc(F)cc2)Cc2ccc(F)cc2)c1O
• InChI: InChI=1S/C28H30F2N2O6/c1-17(32-27(34)25-26(33)24(36-3)12-13-31-25)28(35)38-18(2)21(14-19-4-8-22(29)9-5-19)16-37-15-20-6-10-23(30)11-7-20/h4-13,17-18,21,33H,14-16H2,1-3H3,(H,32,34)/t17-,18-,21+/m0/s1
• InChIKey: ZXCBGDSWHFEFEV-BBTUJRGHSA-N
• XLogP: 4.20
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462849) is [(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

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

The canonical SMILES for [(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]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@@H](COCc2ccc(F)cc2)Cc2ccc(F)cc2)c1O.

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

The InChIKey is ZXCBGDSWHFEFEV-BBTUJRGHSA-N. The full InChI is InChI=1S/C28H30F2N2O6/c1-17(32-27(34)25-26(33)24(36-3)12-13-31-25)28(35)38-18(2)21(14-19-4-8-22(29)9-5-19)16-37-15-20-6-10-23(30)11-7-20/h4-13,17-18,21,33H,14-16H2,1-3H3,(H,32,34)/t17-,18-,21+/m0/s1.

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

[(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 528.55 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).