(3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid

C30H34F2N2O6 — CID 155348016

About (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid

(3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid (PubChem CID 155348016) has the molecular formula C30H34F2N2O6 and a molecular weight of 556.61 g/mol. Its IUPAC name is (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 155348016
• Molecular Formula: C30H34F2N2O6
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.24
• IUPAC Name: (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(OC(=O)c3cccc([C@H](O)C(C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C30H34F2N2O6/c1-17(2)34(18(3)4)16-21-13-22(10-11-23(21)24-14-26(39-6)33-15-25(24)31)40-28(36)20-9-7-8-19(12-20)27(35)30(5,32)29(37)38/h7-15,17-18,27,35H,16H2,1-6H3,(H,37,38)/t27-,30?/m0/s1
• InChIKey: ZXYGLGKXPREWPG-CEBUJLNPSA-N
• XLogP: 5.58
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid (CID 155348016) is (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid is COc1cc(-c2ccc(OC(=O)c3cccc([C@H](O)C(C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid?

The InChIKey is ZXYGLGKXPREWPG-CEBUJLNPSA-N. The full InChI is InChI=1S/C30H34F2N2O6/c1-17(2)34(18(3)4)16-21-13-22(10-11-23(21)24-14-26(39-6)33-15-25(24)31)40-28(36)20-9-7-8-19(12-20)27(35)30(5,32)29(37)38/h7-15,17-18,27,35H,16H2,1-6H3,(H,37,38)/t27-,30?/m0/s1.

What are the key properties of (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid?

(3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid has a molecular weight of 556.61 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155348016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).