(3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid

C₂₉H₃₃FN₂O₆ — CID 155731138

About (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid

(3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid (PubChem CID 155731138) has the molecular formula C₂₉H₃₃FN₂O₆ and a molecular weight of 524.59 g/mol. Its IUPAC name is (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
• PubChem CID: 155731138
• Molecular Formula: C₂₉H₃₃FN₂O₆
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)CC(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C29H33FN2O6/c1-17(2)32(18(3)4)16-21-11-20(9-10-23(21)24-13-27(37-5)31-15-25(24)30)29(36)38-22-8-6-7-19(12-22)26(33)14-28(34)35/h6-13,15,17-18,26,33H,14,16H2,1-5H3,(H,34,35)/t26-/m1/s1
• InChIKey: STPVJFWXWHXJSG-AREMUKBSSA-N
• XLogP: 5.24
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	5.24
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 (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?

The IUPAC name of (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid (CID 155731138) is (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid.

What is the SMILES notation for (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?

The canonical SMILES for (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)CC(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?

The InChIKey is STPVJFWXWHXJSG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33FN2O6/c1-17(2)32(18(3)4)16-21-11-20(9-10-23(21)24-13-27(37-5)31-15-25(24)30)29(36)38-22-8-6-7-19(12-22)26(33)14-28(34)35/h6-13,15,17-18,26,33H,14,16H2,1-5H3,(H,34,35)/t26-/m1/s1.

What are the key properties of (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?

(3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid has a molecular weight of 524.59 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 155731138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155731138 — identifiers, structure, computed properties (public domain)

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