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

C29H41N3O4 — CID 146277183

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

(2S)-2-butoxy-2-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (PubChem CID 146277183) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is (2S)-2-butoxy-2-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-butoxy-2-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 146277183
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: (2S)-2-butoxy-2-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• SMILES: CCCCO[C@H](C(=O)O)c1c(C)ncc(-c2ccc(OCC3CCC3)cn2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C29H41N3O4/c1-5-6-16-35-27(28(33)34)25-20(2)30-18-23(26(25)32-14-12-29(3,4)13-15-32)24-11-10-22(17-31-24)36-19-21-8-7-9-21/h10-11,17-18,21,27H,5-9,12-16,19H2,1-4H3,(H,33,34)/t27-/m0/s1
• InChIKey: VMHMYNDTIQBCPN-MHZLTWQESA-N
• XLogP: 6.20
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	6.20
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-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of (2S)-2-butoxy-2-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (CID 146277183) is (2S)-2-butoxy-2-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

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

The canonical SMILES for (2S)-2-butoxy-2-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is CCCCO[C@H](C(=O)O)c1c(C)ncc(-c2ccc(OCC3CCC3)cn2)c1N1CCC(C)(C)CC1.

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

The InChIKey is VMHMYNDTIQBCPN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H41N3O4/c1-5-6-16-35-27(28(33)34)25-20(2)30-18-23(26(25)32-14-12-29(3,4)13-15-32)24-11-10-22(17-31-24)36-19-21-8-7-9-21/h10-11,17-18,21,27H,5-9,12-16,19H2,1-4H3,(H,33,34)/t27-/m0/s1.

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

(2S)-2-butoxy-2-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 495.66 g/mol, XLogP of 6.20, 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-[5-[5-(cyclobutylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 146277183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).