(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid

C18H31BN2O5 — CID 68671916

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid (PubChem CID 68671916) has the molecular formula C18H31BN2O5 and a molecular weight of 366.27 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid.

Molecular Properties

• Compound Name: (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid
• PubChem CID: 68671916
• Molecular Formula: C18H31BN2O5
• Molecular Weight: 366.27 g/mol
• Exact Mass: 366.23
• IUPAC Name: (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid
• SMILES: Cc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H31BN2O5/c1-12-9-13(19(24)26-18(7,8)17(5,6)23)10-20-15(12)21-11-14(22)25-16(2,3)4/h9-10,23-24H,11H2,1-8H3,(H,20,21)
• InChIKey: MSJIZQFUHKJPRM-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.27
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid?

The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid (CID 68671916) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid.

What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid?

The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid is Cc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1NCC(=O)OC(C)(C)C.

What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid?

The InChIKey is MSJIZQFUHKJPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BN2O5/c1-12-9-13(19(24)26-18(7,8)17(5,6)23)10-20-15(12)21-11-14(22)25-16(2,3)4/h9-10,23-24H,11H2,1-8H3,(H,20,21).

What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid?

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid has a molecular weight of 366.27 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-pyridinyl]borinic acid is sourced from PubChem (CID 68671916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).