(2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid

C31H39N3O4 — CID 146277295

About (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid

(2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid (PubChem CID 146277295) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid
• PubChem CID: 146277295
• Molecular Formula: C31H39N3O4
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.29
• IUPAC Name: (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid
• SMILES: CCCCO[C@H](C(=O)O)c1c(C)ncc(-c2ccc(OCc3ccccc3)cn2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C31H39N3O4/c1-5-6-18-37-29(30(35)36)27-22(2)32-20-25(28(27)34-16-14-31(3,4)15-17-34)26-13-12-24(19-33-26)38-21-23-10-8-7-9-11-23/h7-13,19-20,29H,5-6,14-18,21H2,1-4H3,(H,35,36)/t29-/m0/s1
• InChIKey: TUVQEFUYJOLTAM-LJAQVGFWSA-N
• XLogP: 6.60
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid?

The IUPAC name of (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid (CID 146277295) is (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid.

What is the SMILES notation for (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid?

The canonical SMILES for (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid is CCCCO[C@H](C(=O)O)c1c(C)ncc(-c2ccc(OCc3ccccc3)cn2)c1N1CCC(C)(C)CC1.

What is the InChIKey of (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid?

The InChIKey is TUVQEFUYJOLTAM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-5-6-18-37-29(30(35)36)27-22(2)32-20-25(28(27)34-16-14-31(3,4)15-17-34)26-13-12-24(19-33-26)38-21-23-10-8-7-9-11-23/h7-13,19-20,29H,5-6,14-18,21H2,1-4H3,(H,35,36)/t29-/m0/s1.

What are the key properties of (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid?

(2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid has a molecular weight of 517.67 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-phenylmethoxy-2-pyridinyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 146277295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).