[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C30H34F2N2O6 — CID 121462791

About [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462791) has the molecular formula C30H34F2N2O6 and a molecular weight of 556.61 g/mol. Its IUPAC name is [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121462791
• Molecular Formula: C30H34F2N2O6
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.24
• IUPAC Name: [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-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(Cc2ccc(F)cc2)C(C)(C)OCc2ccc(F)cc2)c1O
• InChI: InChI=1S/C30H34F2N2O6/c1-18(34-28(36)26-27(35)25(38-5)14-15-33-26)29(37)40-19(2)24(16-20-6-10-22(31)11-7-20)30(3,4)39-17-21-8-12-23(32)13-9-21/h6-15,18-19,24,35H,16-17H2,1-5H3,(H,34,36)/t18-,19-,24?/m0/s1
• InChIKey: DTLVHKWDMPAIAU-QHEXFSSWSA-N
• XLogP: 4.98
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462791) is [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

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

The canonical SMILES for [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-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(Cc2ccc(F)cc2)C(C)(C)OCc2ccc(F)cc2)c1O.

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

The InChIKey is DTLVHKWDMPAIAU-QHEXFSSWSA-N. The full InChI is InChI=1S/C30H34F2N2O6/c1-18(34-28(36)26-27(35)25(38-5)14-15-33-26)29(37)40-19(2)24(16-20-6-10-22(31)11-7-20)30(3,4)39-17-21-8-12-23(32)13-9-21/h6-15,18-19,24,35H,16-17H2,1-5H3,(H,34,36)/t18-,19-,24?/m0/s1.

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

[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 556.61 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).